(3,3,5-trimethylcyclohexyl) 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

C21H28ClNO3 — CID 10339594

IUPAC(3,3,5-trimethylcyclohexyl) 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCC1CC(OC(=O)C2CCC(=O)N2Cc2ccc(Cl)cc2)CC(C)(C)C1
InChIInChI=1S/C21H28ClNO3/c1-14-10-17(12-21(2,3)11-14)26-20(25)18-8-9-19(24)23(18)13-15-4-6-16(22)7-5-15/h4-7,14,17-18H,8-13H2,1-3H3
InChIKeyMGYVEALAMCMORJ-UHFFFAOYSA-N
MW377.91 g/mol
LogP4.59
Rot. Bonds4

About (3,3,5-trimethylcyclohexyl) 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

(3,3,5-trimethylcyclohexyl) 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 10339594) has the molecular formula C21H28ClNO3 and a molecular weight of 377.91 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID10339594
Molecular FormulaC21H28ClNO3
Molecular Weight377.91 g/mol
Exact Mass377.18
IUPAC Name(3,3,5-trimethylcyclohexyl) 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCC1CC(OC(=O)C2CCC(=O)N2Cc2ccc(Cl)cc2)CC(C)(C)C1
InChIInChI=1S/C21H28ClNO3/c1-14-10-17(12-21(2,3)11-14)26-20(25)18-8-9-19(24)23(18)13-15-4-6-16(22)7-5-15/h4-7,14,17-18H,8-13H2,1-3H3
InChIKeyMGYVEALAMCMORJ-UHFFFAOYSA-N
XLogP4.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.91
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3,3,5-trimethylcyclohexyl) 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-, methyl ester
CID 3042458
methyl (2S)-1-[bis(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 10833482
methyl (2S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 42127465
tert-butyl (2S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 44427027
2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 3042482
methyl (2S)-1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 23238668
Methyl 1-[(2-chlorophenyl)-(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 172417625
Methyl 1-[1-(4-chloro-2-fluorophenyl)ethyl]-5-oxopyrrolidine-2-carboxylate
CID 172417727
Methyl 1-[1-(4-chloro-3-fluorophenyl)ethyl]-5-oxopyrrolidine-2-carboxylate
CID 172417731
methyl (2S*,4S*,5R*)-5-(4-chlorophenyl)-1,2-dimethyl-4-(4-morpholinylcarbonyl)-2-pyrrolidinecarboxylate
CID 25450449
Methyl 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 12726693
(+/-)-1-[(3-Chlorophenyl)methyl]-5-methoxycarbonyl-2-pyrrolidinone
CID 13662512

Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (CID 10339594) is (3,3,5-trimethylcyclohexyl) 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is CC1CC(OC(=O)C2CCC(=O)N2Cc2ccc(Cl)cc2)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is MGYVEALAMCMORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO3/c1-14-10-17(12-21(2,3)11-14)26-20(25)18-8-9-19(24)23(18)13-15-4-6-16(22)7-5-15/h4-7,14,17-18H,8-13H2,1-3H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
(3,3,5-trimethylcyclohexyl) 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 377.91 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 10339594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).