3-[2-(2-methylpropyl)azepan-1-yl]propanoic acid

C13H25NO2 — CID 119137915

IUPAC3-[2-(2-methylpropyl)azepan-1-yl]propanoic acid
SMILESCC(C)CC1CCCCCN1CCC(=O)O
InChIInChI=1S/C13H25NO2/c1-11(2)10-12-6-4-3-5-8-14(12)9-7-13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)
InChIKeyUKVAEXASCYGBFH-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.75
Rot. Bonds5

About 3-[2-(2-methylpropyl)azepan-1-yl]propanoic acid

3-[2-(2-methylpropyl)azepan-1-yl]propanoic acid (PubChem CID 119137915) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-[2-(2-methylpropyl)azepan-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-methylpropyl)azepan-1-yl]propanoic acid
PubChem CID119137915
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3-[2-(2-methylpropyl)azepan-1-yl]propanoic acid
SMILESCC(C)CC1CCCCCN1CCC(=O)O
InChIInChI=1S/C13H25NO2/c1-11(2)10-12-6-4-3-5-8-14(12)9-7-13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)
InChIKeyUKVAEXASCYGBFH-UHFFFAOYSA-N
XLogP2.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(3-methylbutyl)piperidin-1-yl]propanoic acid
CID 119994332
3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propanoic acid
CID 94161350
3-[2-(2-hydroxy-2-phenylethyl)azepan-1-yl]propanoic acid;hydrochloride
CID 119934761
3-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]propanoic acid
CID 29295033
3-[(2R)-2-(ethoxymethyl)piperidin-1-yl]propanoic acid
CID 129323089
3-[2-(2-hydroxypropyl)piperidin-1-yl]-N,N-dimethylpropanamide
CID 114337979
1-ethyl-2-(2-methylpropyl)piperidine
CID 58904573
3-[2-(aminomethyl)azepan-1-yl]-N-propan-2-ylpropanamide
CID 116640520
N-ethyl-3-[2-(2-hydroxypropyl)piperidin-1-yl]propanamide
CID 114338248
1-methyl-2-(2-methylpropyl)azepane
CID 130636029
3-[(2R)-2-benzylpiperidin-1-yl]propanoic acid
CID 97214231
1-[1-(2-piperidin-1-ylethyl)piperidin-2-yl]propan-2-ol
CID 114337974

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylpropyl)azepan-1-yl]propanoic acid?
The IUPAC name of 3-[2-(2-methylpropyl)azepan-1-yl]propanoic acid (CID 119137915) is 3-[2-(2-methylpropyl)azepan-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2-methylpropyl)azepan-1-yl]propanoic acid?
The canonical SMILES for 3-[2-(2-methylpropyl)azepan-1-yl]propanoic acid is CC(C)CC1CCCCCN1CCC(=O)O.
What is the InChIKey of 3-[2-(2-methylpropyl)azepan-1-yl]propanoic acid?
The InChIKey is UKVAEXASCYGBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-11(2)10-12-6-4-3-5-8-14(12)9-7-13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-(2-methylpropyl)azepan-1-yl]propanoic acid?
3-[2-(2-methylpropyl)azepan-1-yl]propanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylpropyl)azepan-1-yl]propanoic acid is sourced from PubChem (CID 119137915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).