2-(2-oxoazepan-1-yl)propanoic acid

C9H15NO3 — CID 23005468

IUPAC2-(2-oxoazepan-1-yl)propanoic acid
SMILESCC(C(=O)O)N1CCCCCC1=O
InChIInChI=1S/C9H15NO3/c1-7(9(12)13)10-6-4-2-3-5-8(10)11/h7H,2-6H2,1H3,(H,12,13)
InChIKeyWETFVOGKVQSFDN-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.86
Rot. Bonds2

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

2-(2-oxoazepan-1-yl)propanoic acid (PubChem CID 23005468) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-(2-oxoazepan-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(2-oxoazepan-1-yl)propanoic acid
PubChem CID23005468
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-(2-oxoazepan-1-yl)propanoic acid
SMILESCC(C(=O)O)N1CCCCCC1=O
InChIInChI=1S/C9H15NO3/c1-7(9(12)13)10-6-4-2-3-5-8(10)11/h7H,2-6H2,1H3,(H,12,13)
InChIKeyWETFVOGKVQSFDN-UHFFFAOYSA-N
XLogP0.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxoazepan-1-yl)propanoic acid?
The IUPAC name of 2-(2-oxoazepan-1-yl)propanoic acid (CID 23005468) is 2-(2-oxoazepan-1-yl)propanoic acid.
What is the SMILES notation for 2-(2-oxoazepan-1-yl)propanoic acid?
The canonical SMILES for 2-(2-oxoazepan-1-yl)propanoic acid is CC(C(=O)O)N1CCCCCC1=O.
What is the InChIKey of 2-(2-oxoazepan-1-yl)propanoic acid?
The InChIKey is WETFVOGKVQSFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-7(9(12)13)10-6-4-2-3-5-8(10)11/h7H,2-6H2,1H3,(H,12,13).
What are the key properties of 2-(2-oxoazepan-1-yl)propanoic acid?
2-(2-oxoazepan-1-yl)propanoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxoazepan-1-yl)propanoic acid is sourced from PubChem (CID 23005468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).