3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid

C14H26N2O2 — CID 107321483

IUPAC3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid
SMILESCC1CC(C)(C)CCC1N1CCC(N)(C(=O)O)C1
InChIInChI=1S/C14H26N2O2/c1-10-8-13(2,3)5-4-11(10)16-7-6-14(15,9-16)12(17)18/h10-11H,4-9,15H2,1-3H3,(H,17,18)
InChIKeyLKSPTHVABXCBHA-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.69
Rot. Bonds2

About 3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid

3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid (PubChem CID 107321483) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid
PubChem CID107321483
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid
SMILESCC1CC(C)(C)CCC1N1CCC(N)(C(=O)O)C1
InChIInChI=1S/C14H26N2O2/c1-10-8-13(2,3)5-4-11(10)16-7-6-14(15,9-16)12(17)18/h10-11H,4-9,15H2,1-3H3,(H,17,18)
InChIKeyLKSPTHVABXCBHA-UHFFFAOYSA-N
XLogP1.69
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-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 3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid (CID 107321483) is 3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid is CC1CC(C)(C)CCC1N1CCC(N)(C(=O)O)C1.
What is the InChIKey of 3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LKSPTHVABXCBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-10-8-13(2,3)5-4-11(10)16-7-6-14(15,9-16)12(17)18/h10-11H,4-9,15H2,1-3H3,(H,17,18).
What are the key properties of 3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid?
3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid has a molecular weight of 254.37 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,4,4-trimethylcyclohexyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107321483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).