(3R,4R)-4-[(4-chlorophenyl)carbamoylamino]-5-oxo-1-pentylpyrrolidine-3-carboxylic acid

C17H22ClN3O4 — CID 67792610

IUPAC(3R,4R)-4-[(4-chlorophenyl)carbamoylamino]-5-oxo-1-pentylpyrrolidine-3-carboxylic acid
SMILESCCCCCN1C[C@@H](C(=O)O)[C@@H](NC(=O)Nc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H22ClN3O4/c1-2-3-4-9-21-10-13(16(23)24)14(15(21)22)20-17(25)19-12-7-5-11(18)6-8-12/h5-8,13-14H,2-4,9-10H2,1H3,(H,23,24)(H2,19,20,25)/t13-,14-/m1/s1
InChIKeyAJUUEVKYJILXJS-ZIAGYGMSSA-N
MW367.83 g/mol
LogP2.56
Rot. Bonds7

About (3R,4R)-4-[(4-chlorophenyl)carbamoylamino]-5-oxo-1-pentylpyrrolidine-3-carboxylic acid

(3R,4R)-4-[(4-chlorophenyl)carbamoylamino]-5-oxo-1-pentylpyrrolidine-3-carboxylic acid (PubChem CID 67792610) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is (3R,4R)-4-[(4-chlorophenyl)carbamoylamino]-5-oxo-1-pentylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[(4-chlorophenyl)carbamoylamino]-5-oxo-1-pentylpyrrolidine-3-carboxylic acid
PubChem CID67792610
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC Name(3R,4R)-4-[(4-chlorophenyl)carbamoylamino]-5-oxo-1-pentylpyrrolidine-3-carboxylic acid
SMILESCCCCCN1C[C@@H](C(=O)O)[C@@H](NC(=O)Nc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H22ClN3O4/c1-2-3-4-9-21-10-13(16(23)24)14(15(21)22)20-17(25)19-12-7-5-11(18)6-8-12/h5-8,13-14H,2-4,9-10H2,1H3,(H,23,24)(H2,19,20,25)/t13-,14-/m1/s1
InChIKeyAJUUEVKYJILXJS-ZIAGYGMSSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(4-chlorophenyl)carbamoylamino]-5-oxo-1-pentylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[(4-chlorophenyl)carbamoylamino]-5-oxo-1-pentylpyrrolidine-3-carboxylic acid (CID 67792610) is (3R,4R)-4-[(4-chlorophenyl)carbamoylamino]-5-oxo-1-pentylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[(4-chlorophenyl)carbamoylamino]-5-oxo-1-pentylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[(4-chlorophenyl)carbamoylamino]-5-oxo-1-pentylpyrrolidine-3-carboxylic acid is CCCCCN1C[C@@H](C(=O)O)[C@@H](NC(=O)Nc2ccc(Cl)cc2)C1=O.
What is the InChIKey of (3R,4R)-4-[(4-chlorophenyl)carbamoylamino]-5-oxo-1-pentylpyrrolidine-3-carboxylic acid?
The InChIKey is AJUUEVKYJILXJS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H22ClN3O4/c1-2-3-4-9-21-10-13(16(23)24)14(15(21)22)20-17(25)19-12-7-5-11(18)6-8-12/h5-8,13-14H,2-4,9-10H2,1H3,(H,23,24)(H2,19,20,25)/t13-,14-/m1/s1.
What are the key properties of (3R,4R)-4-[(4-chlorophenyl)carbamoylamino]-5-oxo-1-pentylpyrrolidine-3-carboxylic acid?
(3R,4R)-4-[(4-chlorophenyl)carbamoylamino]-5-oxo-1-pentylpyrrolidine-3-carboxylic acid has a molecular weight of 367.83 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(4-chlorophenyl)carbamoylamino]-5-oxo-1-pentylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 67792610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).