1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide

C17H19ClFN3O3 — CID 71815758

IUPAC1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(C2[C@H]3CNC[C@@H]23)C1=O
InChIInChI=1S/C17H19ClFN3O3/c18-10-3-9(4-11(19)5-10)6-21-15(23)17(25)1-2-22(16(17)24)14-12-7-20-8-13(12)14/h3-5,12-14,20,25H,1-2,6-8H2,(H,21,23)/t12-,13+,14?,17?
InChIKeyQMOCONHNFIDSPT-HFZWIWRYSA-N
MW367.81 g/mol
LogP0.28
Rot. Bonds4

About 1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide

1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide (PubChem CID 71815758) has the molecular formula C17H19ClFN3O3 and a molecular weight of 367.81 g/mol. Its IUPAC name is 1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
PubChem CID71815758
Molecular FormulaC17H19ClFN3O3
Molecular Weight367.81 g/mol
Exact Mass367.11
IUPAC Name1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(C2[C@H]3CNC[C@@H]23)C1=O
InChIInChI=1S/C17H19ClFN3O3/c18-10-3-9(4-11(19)5-10)6-21-15(23)17(25)1-2-22(16(17)24)14-12-7-20-8-13(12)14/h3-5,12-14,20,25H,1-2,6-8H2,(H,21,23)/t12-,13+,14?,17?
InChIKeyQMOCONHNFIDSPT-HFZWIWRYSA-N
XLogP0.28
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(4-oxopentyl)pyrrolidine-3-carboxamide
CID 162102706
4-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid
CID 118570562
(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(1H-indol-6-yl)-2-oxopyrrolidine-3-carboxamide
CID 71815329
N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpiperidine-3-carboxamide
CID 71745053
(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(3,3-difluoro-2-oxo-1H-indol-5-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 71815256
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)pyrrolidine-3-carboxamide
CID 170650182
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-dicyclohexylphosphorylphenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 175974265
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 118884373
6-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide
CID 71815829
1-(1,3-benzothiazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 71815117
(3R)-1-(2-amino-3-ethylsulfonylphenyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 121347018
N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 130304871

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide (CID 71815758) is 1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide is O=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(C2[C@H]3CNC[C@@H]23)C1=O.
What is the InChIKey of 1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The InChIKey is QMOCONHNFIDSPT-HFZWIWRYSA-N. The full InChI is InChI=1S/C17H19ClFN3O3/c18-10-3-9(4-11(19)5-10)6-21-15(23)17(25)1-2-22(16(17)24)14-12-7-20-8-13(12)14/h3-5,12-14,20,25H,1-2,6-8H2,(H,21,23)/t12-,13+,14?,17?.
What are the key properties of 1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide has a molecular weight of 367.81 g/mol, XLogP of 0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 71815758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).