ethyl 4-[(2,4,4-trimethylcyclopentyl)amino]cyclohexane-1-carboxylate

C17H31NO2 — CID 106662334

IUPACethyl 4-[(2,4,4-trimethylcyclopentyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC2CC(C)(C)CC2C)CC1
InChIInChI=1S/C17H31NO2/c1-5-20-16(19)13-6-8-14(9-7-13)18-15-11-17(3,4)10-12(15)2/h12-15,18H,5-11H2,1-4H3
InChIKeyVODNIRLWJINRFE-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.52
Rot. Bonds4

About ethyl 4-[(2,4,4-trimethylcyclopentyl)amino]cyclohexane-1-carboxylate

ethyl 4-[(2,4,4-trimethylcyclopentyl)amino]cyclohexane-1-carboxylate (PubChem CID 106662334) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is ethyl 4-[(2,4,4-trimethylcyclopentyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,4,4-trimethylcyclopentyl)amino]cyclohexane-1-carboxylate
PubChem CID106662334
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Nameethyl 4-[(2,4,4-trimethylcyclopentyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC2CC(C)(C)CC2C)CC1
InChIInChI=1S/C17H31NO2/c1-5-20-16(19)13-6-8-14(9-7-13)18-15-11-17(3,4)10-12(15)2/h12-15,18H,5-11H2,1-4H3
InChIKeyVODNIRLWJINRFE-UHFFFAOYSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[(2,4,4-trimethylcyclopentyl)amino]cyclohexane-1-carboxylate 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 ethyl 4-[(2,4,4-trimethylcyclopentyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(2,4,4-trimethylcyclopentyl)amino]cyclohexane-1-carboxylate (CID 106662334) is ethyl 4-[(2,4,4-trimethylcyclopentyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2,4,4-trimethylcyclopentyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(2,4,4-trimethylcyclopentyl)amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(NC2CC(C)(C)CC2C)CC1.
What is the InChIKey of ethyl 4-[(2,4,4-trimethylcyclopentyl)amino]cyclohexane-1-carboxylate?
The InChIKey is VODNIRLWJINRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-5-20-16(19)13-6-8-14(9-7-13)18-15-11-17(3,4)10-12(15)2/h12-15,18H,5-11H2,1-4H3.
What are the key properties of ethyl 4-[(2,4,4-trimethylcyclopentyl)amino]cyclohexane-1-carboxylate?
ethyl 4-[(2,4,4-trimethylcyclopentyl)amino]cyclohexane-1-carboxylate has a molecular weight of 281.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4,4-trimethylcyclopentyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 106662334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).