(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-propylpyrrolidine-3-carboxamide

C15H18ClFN2O3 — CID 56961094

IUPAC(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-propylpyrrolidine-3-carboxamide
SMILESCCCN1CC[C@](O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C15H18ClFN2O3/c1-2-4-19-5-3-15(22,14(19)21)13(20)18-9-10-6-11(16)8-12(17)7-10/h6-8,22H,2-5,9H2,1H3,(H,18,20)/t15-/m0/s1
InChIKeyJKTKPWOXSUYDJO-HNNXBMFYSA-N
MW328.77 g/mol
LogP1.47
Rot. Bonds5

About (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-propylpyrrolidine-3-carboxamide

(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-propylpyrrolidine-3-carboxamide (PubChem CID 56961094) has the molecular formula C15H18ClFN2O3 and a molecular weight of 328.77 g/mol. Its IUPAC name is (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-propylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-propylpyrrolidine-3-carboxamide
PubChem CID56961094
Molecular FormulaC15H18ClFN2O3
Molecular Weight328.77 g/mol
Exact Mass328.10
IUPAC Name(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-propylpyrrolidine-3-carboxamide
SMILESCCCN1CC[C@](O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C15H18ClFN2O3/c1-2-4-19-5-3-15(22,14(19)21)13(20)18-9-10-6-11(16)8-12(17)7-10/h6-8,22H,2-5,9H2,1H3,(H,18,20)/t15-/m0/s1
InChIKeyJKTKPWOXSUYDJO-HNNXBMFYSA-N
XLogP1.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-propylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-propylpyrrolidine-3-carboxamide (CID 56961094) is (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-propylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-propylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-propylpyrrolidine-3-carboxamide is CCCN1CC[C@](O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O.
What is the InChIKey of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-propylpyrrolidine-3-carboxamide?
The InChIKey is JKTKPWOXSUYDJO-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H18ClFN2O3/c1-2-4-19-5-3-15(22,14(19)21)13(20)18-9-10-6-11(16)8-12(17)7-10/h6-8,22H,2-5,9H2,1H3,(H,18,20)/t15-/m0/s1.
What are the key properties of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-propylpyrrolidine-3-carboxamide?
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-propylpyrrolidine-3-carboxamide has a molecular weight of 328.77 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-propylpyrrolidine-3-carboxamide is sourced from PubChem (CID 56961094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).