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

C13H14ClFN2O3 — CID 56960952

IUPAC(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1CC[C@](O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C13H14ClFN2O3/c1-17-3-2-13(20,12(17)19)11(18)16-7-8-4-9(14)6-10(15)5-8/h4-6,20H,2-3,7H2,1H3,(H,16,18)/t13-/m0/s1
InChIKeyZXCLMJIJBABXKB-ZDUSSCGKSA-N
MW300.72 g/mol
LogP0.69
Rot. Bonds3

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

(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 56960952) has the molecular formula C13H14ClFN2O3 and a molecular weight of 300.72 g/mol. Its IUPAC name is (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID56960952
Molecular FormulaC13H14ClFN2O3
Molecular Weight300.72 g/mol
Exact Mass300.07
IUPAC Name(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1CC[C@](O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C13H14ClFN2O3/c1-17-3-2-13(20,12(17)19)11(18)16-7-8-4-9(14)6-10(15)5-8/h4-6,20H,2-3,7H2,1H3,(H,16,18)/t13-/m0/s1
InChIKeyZXCLMJIJBABXKB-ZDUSSCGKSA-N
XLogP0.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 50.69
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-1-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 56960952) is (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-methyl-2-oxopyrrolidine-3-carboxamide is CN1CC[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-1-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is ZXCLMJIJBABXKB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14ClFN2O3/c1-17-3-2-13(20,12(17)19)11(18)16-7-8-4-9(14)6-10(15)5-8/h4-6,20H,2-3,7H2,1H3,(H,16,18)/t13-/m0/s1.
What are the key properties of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-methyl-2-oxopyrrolidine-3-carboxamide?
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 300.72 g/mol, XLogP of 0.69, 3 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-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 56960952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).