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

C20H20ClFN2O3 — CID 118870021

IUPAC(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
SMILESC[C@H](c1ccccc1)N1CC[C@](O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C20H20ClFN2O3/c1-13(15-5-3-2-4-6-15)24-8-7-20(27,19(24)26)18(25)23-12-14-9-16(21)11-17(22)10-14/h2-6,9-11,13,27H,7-8,12H2,1H3,(H,23,25)/t13-,20+/m1/s1
InChIKeyFBUUTHQAEPICJF-XCLFUZPHSA-N
MW390.84 g/mol
LogP2.82
Rot. Bonds5

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

(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide (PubChem CID 118870021) has the molecular formula C20H20ClFN2O3 and a molecular weight of 390.84 g/mol. Its IUPAC name is (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
PubChem CID118870021
Molecular FormulaC20H20ClFN2O3
Molecular Weight390.84 g/mol
Exact Mass390.11
IUPAC Name(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
SMILESC[C@H](c1ccccc1)N1CC[C@](O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C20H20ClFN2O3/c1-13(15-5-3-2-4-6-15)24-8-7-20(27,19(24)26)18(25)23-12-14-9-16(21)11-17(22)10-14/h2-6,9-11,13,27H,7-8,12H2,1H3,(H,23,25)/t13-,20+/m1/s1
InChIKeyFBUUTHQAEPICJF-XCLFUZPHSA-N
XLogP2.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.84
LogP ≤ 52.82
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-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide (CID 118870021) is (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide is C[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-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide?
The InChIKey is FBUUTHQAEPICJF-XCLFUZPHSA-N. The full InChI is InChI=1S/C20H20ClFN2O3/c1-13(15-5-3-2-4-6-15)24-8-7-20(27,19(24)26)18(25)23-12-14-9-16(21)11-17(22)10-14/h2-6,9-11,13,27H,7-8,12H2,1H3,(H,23,25)/t13-,20+/m1/s1.
What are the key properties of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide?
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide has a molecular weight of 390.84 g/mol, XLogP of 2.82, 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-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118870021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).