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

C21H22ClFN2O3 — CID 118884320

IUPAC(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1S)-1-phenylpropyl]pyrrolidine-3-carboxamide
SMILESCC[C@@H](c1ccccc1)N1CC[C@](O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C21H22ClFN2O3/c1-2-18(15-6-4-3-5-7-15)25-9-8-21(28,20(25)27)19(26)24-13-14-10-16(22)12-17(23)11-14/h3-7,10-12,18,28H,2,8-9,13H2,1H3,(H,24,26)/t18-,21-/m0/s1
InChIKeyCYKJMYMBMOUHBY-RXVVDRJESA-N
MW404.87 g/mol
LogP3.21
Rot. Bonds6

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

(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1S)-1-phenylpropyl]pyrrolidine-3-carboxamide (PubChem CID 118884320) has the molecular formula C21H22ClFN2O3 and a molecular weight of 404.87 g/mol. Its IUPAC name is (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1S)-1-phenylpropyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1S)-1-phenylpropyl]pyrrolidine-3-carboxamide
PubChem CID118884320
Molecular FormulaC21H22ClFN2O3
Molecular Weight404.87 g/mol
Exact Mass404.13
IUPAC Name(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1S)-1-phenylpropyl]pyrrolidine-3-carboxamide
SMILESCC[C@@H](c1ccccc1)N1CC[C@](O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C21H22ClFN2O3/c1-2-18(15-6-4-3-5-7-15)25-9-8-21(28,20(25)27)19(26)24-13-14-10-16(22)12-17(23)11-14/h3-7,10-12,18,28H,2,8-9,13H2,1H3,(H,24,26)/t18-,21-/m0/s1
InChIKeyCYKJMYMBMOUHBY-RXVVDRJESA-N
XLogP3.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 53.21
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-[(1S)-1-phenylpropyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1S)-1-phenylpropyl]pyrrolidine-3-carboxamide (CID 118884320) is (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1S)-1-phenylpropyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1S)-1-phenylpropyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1S)-1-phenylpropyl]pyrrolidine-3-carboxamide is CC[C@@H](c1ccccc1)N1CC[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-[(1S)-1-phenylpropyl]pyrrolidine-3-carboxamide?
The InChIKey is CYKJMYMBMOUHBY-RXVVDRJESA-N. The full InChI is InChI=1S/C21H22ClFN2O3/c1-2-18(15-6-4-3-5-7-15)25-9-8-21(28,20(25)27)19(26)24-13-14-10-16(22)12-17(23)11-14/h3-7,10-12,18,28H,2,8-9,13H2,1H3,(H,24,26)/t18-,21-/m0/s1.
What are the key properties of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1S)-1-phenylpropyl]pyrrolidine-3-carboxamide?
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1S)-1-phenylpropyl]pyrrolidine-3-carboxamide has a molecular weight of 404.87 g/mol, XLogP of 3.21, 6 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-[(1S)-1-phenylpropyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118884320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).