(2S)-2-(2-methylpropyl)azepane-2-carboxylic acid

C11H21NO2 — CID 25030158

IUPAC(2S)-2-(2-methylpropyl)azepane-2-carboxylic acid
SMILESCC(C)C[C@]1(C(=O)O)CCCCCN1
InChIInChI=1S/C11H21NO2/c1-9(2)8-11(10(13)14)6-4-3-5-7-12-11/h9,12H,3-8H2,1-2H3,(H,13,14)/t11-/m0/s1
InChIKeyPMYAODFLDQHGEZ-NSHDSACASA-N
MW199.29 g/mol
LogP2.02
Rot. Bonds3

About (2S)-2-(2-methylpropyl)azepane-2-carboxylic acid

(2S)-2-(2-methylpropyl)azepane-2-carboxylic acid (PubChem CID 25030158) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is (2S)-2-(2-methylpropyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(2-methylpropyl)azepane-2-carboxylic acid
PubChem CID25030158
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name(2S)-2-(2-methylpropyl)azepane-2-carboxylic acid
SMILESCC(C)C[C@]1(C(=O)O)CCCCCN1
InChIInChI=1S/C11H21NO2/c1-9(2)8-11(10(13)14)6-4-3-5-7-12-11/h9,12H,3-8H2,1-2H3,(H,13,14)/t11-/m0/s1
InChIKeyPMYAODFLDQHGEZ-NSHDSACASA-N
XLogP2.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(2-methylpropyl)azepane-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylpropyl)azepane-2-carboxylic acid?
The IUPAC name of (2S)-2-(2-methylpropyl)azepane-2-carboxylic acid (CID 25030158) is (2S)-2-(2-methylpropyl)azepane-2-carboxylic acid.
What is the SMILES notation for (2S)-2-(2-methylpropyl)azepane-2-carboxylic acid?
The canonical SMILES for (2S)-2-(2-methylpropyl)azepane-2-carboxylic acid is CC(C)C[C@]1(C(=O)O)CCCCCN1.
What is the InChIKey of (2S)-2-(2-methylpropyl)azepane-2-carboxylic acid?
The InChIKey is PMYAODFLDQHGEZ-NSHDSACASA-N. The full InChI is InChI=1S/C11H21NO2/c1-9(2)8-11(10(13)14)6-4-3-5-7-12-11/h9,12H,3-8H2,1-2H3,(H,13,14)/t11-/m0/s1.
What are the key properties of (2S)-2-(2-methylpropyl)azepane-2-carboxylic acid?
(2S)-2-(2-methylpropyl)azepane-2-carboxylic acid has a molecular weight of 199.29 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylpropyl)azepane-2-carboxylic acid is sourced from PubChem (CID 25030158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).