4-tert-butyl-2-(dimethylamino)cyclohexane-1-carboxylic acid

C13H25NO2 — CID 63068566

IUPAC4-tert-butyl-2-(dimethylamino)cyclohexane-1-carboxylic acid
SMILESCN(C)C1CC(C(C)(C)C)CCC1C(=O)O
InChIInChI=1S/C13H25NO2/c1-13(2,3)9-6-7-10(12(15)16)11(8-9)14(4)5/h9-11H,6-8H2,1-5H3,(H,15,16)
InChIKeyRPTVJKDVFVBNLI-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.46
Rot. Bonds2

About 4-tert-butyl-2-(dimethylamino)cyclohexane-1-carboxylic acid

4-tert-butyl-2-(dimethylamino)cyclohexane-1-carboxylic acid (PubChem CID 63068566) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-tert-butyl-2-(dimethylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(dimethylamino)cyclohexane-1-carboxylic acid
PubChem CID63068566
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name4-tert-butyl-2-(dimethylamino)cyclohexane-1-carboxylic acid
SMILESCN(C)C1CC(C(C)(C)C)CCC1C(=O)O
InChIInChI=1S/C13H25NO2/c1-13(2,3)9-6-7-10(12(15)16)11(8-9)14(4)5/h9-11H,6-8H2,1-5H3,(H,15,16)
InChIKeyRPTVJKDVFVBNLI-UHFFFAOYSA-N
XLogP2.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-tert-butyl-2-(dimethylamino)cyclohexane-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 4-tert-butyl-2-(dimethylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(dimethylamino)cyclohexane-1-carboxylic acid (CID 63068566) is 4-tert-butyl-2-(dimethylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(dimethylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(dimethylamino)cyclohexane-1-carboxylic acid is CN(C)C1CC(C(C)(C)C)CCC1C(=O)O.
What is the InChIKey of 4-tert-butyl-2-(dimethylamino)cyclohexane-1-carboxylic acid?
The InChIKey is RPTVJKDVFVBNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-13(2,3)9-6-7-10(12(15)16)11(8-9)14(4)5/h9-11H,6-8H2,1-5H3,(H,15,16).
What are the key properties of 4-tert-butyl-2-(dimethylamino)cyclohexane-1-carboxylic acid?
4-tert-butyl-2-(dimethylamino)cyclohexane-1-carboxylic acid has a molecular weight of 227.35 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(dimethylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63068566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).