2-(azepane-1-carbonyl)cyclohexane-1-carboxylic acid

C14H23NO3 — CID 2839451

IUPAC2-(azepane-1-carbonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)N1CCCCCC1
InChIInChI=1S/C14H23NO3/c16-13(15-9-5-1-2-6-10-15)11-7-3-4-8-12(11)14(17)18/h11-12H,1-10H2,(H,17,18)
InChIKeyKYLPETYBULKPEF-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.28
Rot. Bonds2

About 2-(azepane-1-carbonyl)cyclohexane-1-carboxylic acid

2-(azepane-1-carbonyl)cyclohexane-1-carboxylic acid (PubChem CID 2839451) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-(azepane-1-carbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(azepane-1-carbonyl)cyclohexane-1-carboxylic acid
PubChem CID2839451
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name2-(azepane-1-carbonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)N1CCCCCC1
InChIInChI=1S/C14H23NO3/c16-13(15-9-5-1-2-6-10-15)11-7-3-4-8-12(11)14(17)18/h11-12H,1-10H2,(H,17,18)
InChIKeyKYLPETYBULKPEF-UHFFFAOYSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(azepane-1-carbonyl)cyclohexane-1-carboxylic acid (CID 2839451) is 2-(azepane-1-carbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(azepane-1-carbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(azepane-1-carbonyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)N1CCCCCC1.
What is the InChIKey of 2-(azepane-1-carbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is KYLPETYBULKPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c16-13(15-9-5-1-2-6-10-15)11-7-3-4-8-12(11)14(17)18/h11-12H,1-10H2,(H,17,18).
What are the key properties of 2-(azepane-1-carbonyl)cyclohexane-1-carboxylic acid?
2-(azepane-1-carbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 253.34 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 2839451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).