ChemFOnt: Showing chemical card for 2-Methoxy-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]acetamide (CFc000040202)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:34 UTC

Chemfont ID

CFc000040202

Molecule Identification

Common Name

2-Methoxy-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]acetamide

Definition

2-Methoxy-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]acetamide belongs to the family of Beta Amino Acids and Derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
CH3-[CH2]3-CH3	ChEBI
N-Pentane	ChEBI
Pentan	ChEBI
R-601	ChEBI
Pentane	MeSH

Chemical Formula

C₅H₁₂

Average Molecular Weight

72.1488

Monoisotopic Molecular Weight

72.093900384

IUPAC Name

pentane

Traditional Name

pentane

CAS Registry Number

109-66-0

SMILES

CCCCC

InChI Identifier

InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3

InChI Key

OFBQJSOFQDEBGM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Alkanes

Alternative Parents

Not Available

Substituents

Acyclic alkane
Alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkane (CHEBI:37830 )
Hydrocarbons (LMFA11000583 )
a small molecule (CPD-9285 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059703)

Source

Exogenous

Exogenous (HMDB: HMDB0059703)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	3.41	ALOGPS
logP	2.69	ChemAxon
logS	-2.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	24.81 m³·mol⁻¹	ChemAxon
Polarizability	10.27 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0029603

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000768

KNApSAcK ID

C00053664

Chemspider ID

7712

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pentane

METLIN ID

Not Available

PubChem Compound

8003

PDB ID

LNK

ChEBI ID

37830

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Methoxy-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]acetamide (CFc000040202)

MOL for CFc000040202 (2-Methoxy-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]acetamide)

3D MOL for CFc000040202 (2-Methoxy-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]acetamide)

3D SDF for CFc000040202 (2-Methoxy-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]acetamide)

3D-SDF for CFc000040202 (2-Methoxy-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]acetamide)

PDB for CFc000040202 (2-Methoxy-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]acetamide)

3D PDB for CFc000040202 (2-Methoxy-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]acetamide)

SMILES for CFc000040202 (2-Methoxy-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]acetamide)

INCHI for CFc000040202 (2-Methoxy-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]acetamide)

Structure for CFc000040202 (2-Methoxy-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]acetamide)

3D Structure for CFc000040202 (2-Methoxy-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]acetamide)