pentyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate

C17H22ClNO3 — CID 91716548

IUPACpentyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO3/c1-2-3-4-12-22-17(21)15-6-5-11-19(15)16(20)13-7-9-14(18)10-8-13/h7-10,15H,2-6,11-12H2,1H3
InChIKeyHPOZMSPTBQFYRQ-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.68
Rot. Bonds6

About pentyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate

pentyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91716548) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is pentyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepentyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID91716548
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Namepentyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO3/c1-2-3-4-12-22-17(21)15-6-5-11-19(15)16(20)13-7-9-14(18)10-8-13/h7-10,15H,2-6,11-12H2,1H3
InChIKeyHPOZMSPTBQFYRQ-UHFFFAOYSA-N
XLogP3.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pentyl 1-(4-chlorobenzoyl)pyrrolidine-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

Methyl 3-benzoyl-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 3741721
Ethyl 1-(4-chlorobenzoyl)piperidine-3-carboxylate
CID 2905142
Methyl 1-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 4406324
N1-((3-(4-chlorobenzoyl)oxazolidin-2-yl)methyl)-N2-(2-methoxyethyl)oxalamide
CID 12005802
4-chloro-N-[3-methyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]benzamide
CID 4422972
l-Proline, N-(4-fluorobenzoyl)-, methyl ester
CID 531399
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-, methyl ester
CID 3042458
Benzamide, p-chloro-N-(2-oxotetrahydro-3-furyl)-
CID 53720
1-(4-Chlorobenzoyl)-5-(pentyloxy)pyrrolidin-2-one
CID 3077949
3-(4-Chlorobenzoyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 5100362
Ethyl 1-(3-chlorobenzoyl)azepane-4-carboxylate
CID 46948191
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-[(4-chlorobenzoyl)amino]acetate
CID 2433789

Frequently Asked Questions

What is the IUPAC name of pentyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of pentyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate (CID 91716548) is pentyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for pentyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for pentyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate is CCCCCOC(=O)C1CCCN1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of pentyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is HPOZMSPTBQFYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-2-3-4-12-22-17(21)15-6-5-11-19(15)16(20)13-7-9-14(18)10-8-13/h7-10,15H,2-6,11-12H2,1H3.
What are the key properties of pentyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate?
pentyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 323.82 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1-(4-chlorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91716548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).