2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]pyrrolidine-1-carboxylic acid

C17H22ClN3O4 — CID 67811566

IUPAC2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(CCCNC(=O)C1CCCN1C(=O)O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClN3O4/c18-13-7-5-12(6-8-13)11-20-15(22)4-1-9-19-16(23)14-3-2-10-21(14)17(24)25/h5-8,14H,1-4,9-11H2,(H,19,23)(H,20,22)(H,24,25)
InChIKeyQBVUEEUOPSVREI-UHFFFAOYSA-N
MW367.83 g/mol
LogP2.00
Rot. Bonds7

About 2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]pyrrolidine-1-carboxylic acid

2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 67811566) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID67811566
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC Name2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(CCCNC(=O)C1CCCN1C(=O)O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClN3O4/c18-13-7-5-12(6-8-13)11-20-15(22)4-1-9-19-16(23)14-3-2-10-21(14)17(24)25/h5-8,14H,1-4,9-11H2,(H,19,23)(H,20,22)(H,24,25)
InChIKeyQBVUEEUOPSVREI-UHFFFAOYSA-N
XLogP2.00
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]pyrrolidine-1-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

Related Compounds

(2S)-1-N-benzyl-2-N-[2-(4-chlorophenyl)ethyl]pyrrolidine-1,2-dicarboxamide
CID 1468798
1-N-[(4-chlorophenyl)methyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 155944780
N-[4-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]butyl]cyclopropanecarboxamide
CID 39994439
tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769436
2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 123734183
1-[(2E,4E)-5-chloro-2-ethylhepta-2,4,6-trienoyl]-N-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 146358188
2-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 67813916
4-chloro-N-[4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-4-oxobutyl]benzamide
CID 38400279
(2S)-N-benzyl-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 90115301
tert-butyl (2S)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 142744150
N-[(4-chlorophenyl)methyl]-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 123141099
(2S)-N-[(4-chlorophenyl)methyl]-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
CID 146357876

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 67811566) is 2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]pyrrolidine-1-carboxylic acid is O=C(CCCNC(=O)C1CCCN1C(=O)O)NCc1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is QBVUEEUOPSVREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O4/c18-13-7-5-12(6-8-13)11-20-15(22)4-1-9-19-16(23)14-3-2-10-21(14)17(24)25/h5-8,14H,1-4,9-11H2,(H,19,23)(H,20,22)(H,24,25).
What are the key properties of 2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]pyrrolidine-1-carboxylic acid?
2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 367.83 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67811566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).