2-(azepan-1-yl)propanoic acid

C9H17NO2 — CID 5151590

IUPAC2-(azepan-1-yl)propanoic acid
SMILESCC(C(=O)O)N1CCCCCC1
InChIInChI=1S/C9H17NO2/c1-8(9(11)12)10-6-4-2-3-5-7-10/h8H,2-7H2,1H3,(H,11,12)
InChIKeyPVFHNKAOCOVFKO-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.34
Rot. Bonds2

About 2-(azepan-1-yl)propanoic acid

2-(azepan-1-yl)propanoic acid (PubChem CID 5151590) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-(azepan-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)propanoic acid
PubChem CID5151590
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-(azepan-1-yl)propanoic acid
SMILESCC(C(=O)O)N1CCCCCC1
InChIInChI=1S/C9H17NO2/c1-8(9(11)12)10-6-4-2-3-5-7-10/h8H,2-7H2,1H3,(H,11,12)
InChIKeyPVFHNKAOCOVFKO-UHFFFAOYSA-N
XLogP1.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)propanoic acid?
The IUPAC name of 2-(azepan-1-yl)propanoic acid (CID 5151590) is 2-(azepan-1-yl)propanoic acid.
What is the SMILES notation for 2-(azepan-1-yl)propanoic acid?
The canonical SMILES for 2-(azepan-1-yl)propanoic acid is CC(C(=O)O)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)propanoic acid?
The InChIKey is PVFHNKAOCOVFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-8(9(11)12)10-6-4-2-3-5-7-10/h8H,2-7H2,1H3,(H,11,12).
What are the key properties of 2-(azepan-1-yl)propanoic acid?
2-(azepan-1-yl)propanoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)propanoic acid is sourced from PubChem (CID 5151590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).