(3,3,5-trimethylcyclohexyl) 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate

C21H26ClNO4 — CID 10834329

IUPAC(3,3,5-trimethylcyclohexyl) 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate
SMILESCC1CC(OC(=O)C2CCC(=O)N2C(=O)c2ccc(Cl)cc2)CC(C)(C)C1
InChIInChI=1S/C21H26ClNO4/c1-13-10-16(12-21(2,3)11-13)27-20(26)17-8-9-18(24)23(17)19(25)14-4-6-15(22)7-5-14/h4-7,13,16-17H,8-12H2,1-3H3
InChIKeyQOMHKNNMDIFXEU-UHFFFAOYSA-N
MW391.90 g/mol
LogP4.23
Rot. Bonds3

About (3,3,5-trimethylcyclohexyl) 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate

(3,3,5-trimethylcyclohexyl) 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate (PubChem CID 10834329) has the molecular formula C21H26ClNO4 and a molecular weight of 391.90 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate
PubChem CID10834329
Molecular FormulaC21H26ClNO4
Molecular Weight391.90 g/mol
Exact Mass391.16
IUPAC Name(3,3,5-trimethylcyclohexyl) 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate
SMILESCC1CC(OC(=O)C2CCC(=O)N2C(=O)c2ccc(Cl)cc2)CC(C)(C)C1
InChIInChI=1S/C21H26ClNO4/c1-13-10-16(12-21(2,3)11-13)27-20(26)17-8-9-18(24)23(17)19(25)14-4-6-15(22)7-5-14/h4-7,13,16-17H,8-12H2,1-3H3
InChIKeyQOMHKNNMDIFXEU-UHFFFAOYSA-N
XLogP4.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-1-benzoyl-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 139182122
4-O-ethyl 2-O-methyl (2R,3S,4S,5S)-1-benzoyl-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 139182124
Ethyl 1-(2-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate
CID 386108
Ethyl 1-(3-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate
CID 386109
Ethyl 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate
CID 386110
L-Proline, N-(4-chlorobenzoyl)-, ethyl ester
CID 55005628
L-Proline, N-(2-chlorobenzoyl)-, isohexyl ester
CID 91716543
L-Proline, N-(2-chlorobenzoyl)-, hexyl ester
CID 91716544
L-Proline, N-(2-chlorobenzoyl)-, heptyl ester
CID 91716545
L-Proline, N-(4-chlorobenzoyl)-, propyl ester
CID 91716546
L-Proline, N-(4-chlorobenzoyl)-, butyl ester
CID 91716547
L-Proline, N-(4-chlorobenzoyl)-, pentyl ester
CID 91716548

Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate (CID 10834329) is (3,3,5-trimethylcyclohexyl) 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate is CC1CC(OC(=O)C2CCC(=O)N2C(=O)c2ccc(Cl)cc2)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is QOMHKNNMDIFXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO4/c1-13-10-16(12-21(2,3)11-13)27-20(26)17-8-9-18(24)23(17)19(25)14-4-6-15(22)7-5-14/h4-7,13,16-17H,8-12H2,1-3H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate?
(3,3,5-trimethylcyclohexyl) 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 391.90 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 10834329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).