3-(azepan-2-yl)propanoic acid

C9H17NO2 — CID 69475849

IUPAC3-(azepan-2-yl)propanoic acid
SMILESO=C(O)CCC1CCCCCN1
InChIInChI=1S/C9H17NO2/c11-9(12)6-5-8-4-2-1-3-7-10-8/h8,10H,1-7H2,(H,11,12)
InChIKeyWGVWEMIHRBKVPK-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.38
Rot. Bonds3

About 3-(azepan-2-yl)propanoic acid

3-(azepan-2-yl)propanoic acid (PubChem CID 69475849) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-(azepan-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(azepan-2-yl)propanoic acid
PubChem CID69475849
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-(azepan-2-yl)propanoic acid
SMILESO=C(O)CCC1CCCCCN1
InChIInChI=1S/C9H17NO2/c11-9(12)6-5-8-4-2-1-3-7-10-8/h8,10H,1-7H2,(H,11,12)
InChIKeyWGVWEMIHRBKVPK-UHFFFAOYSA-N
XLogP1.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(azepan-2-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2R)-azepan-2-yl]acetic acid
CID 96634576
N-methyl-3-[(2S)-piperidin-2-yl]propanamide
CID 94374343
cyclopentyl 3-piperidin-2-ylpropanoate
CID 62215567
2-[1-(3-piperidin-2-ylpropanoyl)azetidin-3-yl]acetic acid
CID 64605626
2-[ethyl(3-piperidin-2-ylpropanoyl)amino]acetic acid
CID 62211166
N-(2-cyclohexylethyl)-3-piperidin-2-ylpropanamide
CID 62210016
3-[methyl(piperidin-2-ylmethyl)amino]propanoic acid
CID 106635493
1-methoxy-4-piperidin-2-ylbutan-2-one
CID 116563611
(2R)-2-(3-piperidin-2-ylpropanoylamino)propanoic acid
CID 78986989
1-(3,4-dihydroxypyrrolidin-1-yl)-3-piperidin-2-ylpropan-1-one
CID 106668830
(2S)-2-[3-[(2S)-piperidin-2-yl]propyl]piperidine
CID 29416072
(2R)-2-[3-[(2R)-piperidin-2-yl]propyl]piperidine
CID 29416085

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-2-yl)propanoic acid?
The IUPAC name of 3-(azepan-2-yl)propanoic acid (CID 69475849) is 3-(azepan-2-yl)propanoic acid.
What is the SMILES notation for 3-(azepan-2-yl)propanoic acid?
The canonical SMILES for 3-(azepan-2-yl)propanoic acid is O=C(O)CCC1CCCCCN1.
What is the InChIKey of 3-(azepan-2-yl)propanoic acid?
The InChIKey is WGVWEMIHRBKVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c11-9(12)6-5-8-4-2-1-3-7-10-8/h8,10H,1-7H2,(H,11,12).
What are the key properties of 3-(azepan-2-yl)propanoic acid?
3-(azepan-2-yl)propanoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-2-yl)propanoic acid is sourced from PubChem (CID 69475849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).