2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid

C16H29NO2 — CID 65286391

IUPAC2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid
SMILESCC1(C)CCCN(C2CCCCCC2C(=O)O)CC1
InChIInChI=1S/C16H29NO2/c1-16(2)9-6-11-17(12-10-16)14-8-5-3-4-7-13(14)15(18)19/h13-14H,3-12H2,1-2H3,(H,18,19)
InChIKeyURTXNDQCWGFBQP-UHFFFAOYSA-N
MW267.41 g/mol
LogP3.53
Rot. Bonds2

About 2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid

2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid (PubChem CID 65286391) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid
PubChem CID65286391
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid
SMILESCC1(C)CCCN(C2CCCCCC2C(=O)O)CC1
InChIInChI=1S/C16H29NO2/c1-16(2)9-6-11-17(12-10-16)14-8-5-3-4-7-13(14)15(18)19/h13-14H,3-12H2,1-2H3,(H,18,19)
InChIKeyURTXNDQCWGFBQP-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4,4-dimethylazepan-1-yl)cycloheptane-1-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 2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid?
The IUPAC name of 2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid (CID 65286391) is 2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid is CC1(C)CCCN(C2CCCCCC2C(=O)O)CC1.
What is the InChIKey of 2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid?
The InChIKey is URTXNDQCWGFBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-16(2)9-6-11-17(12-10-16)14-8-5-3-4-7-13(14)15(18)19/h13-14H,3-12H2,1-2H3,(H,18,19).
What are the key properties of 2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid?
2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid has a molecular weight of 267.41 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 65286391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).