(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(4-methylphenyl)pyrrolidin-2-one

C20H19ClFNO3 — CID 118580170

IUPAC(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC[C@@](O)(C(=O)CCc3cc(F)cc(Cl)c3)C2=O)cc1
InChIInChI=1S/C20H19ClFNO3/c1-13-2-5-17(6-3-13)23-9-8-20(26,19(23)25)18(24)7-4-14-10-15(21)12-16(22)11-14/h2-3,5-6,10-12,26H,4,7-9H2,1H3/t20-/m1/s1
InChIKeyYFIIDFOLXBIRST-HXUWFJFHSA-N
MW375.83 g/mol
LogP3.46
Rot. Bonds5

About (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(4-methylphenyl)pyrrolidin-2-one

(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 118580170) has the molecular formula C20H19ClFNO3 and a molecular weight of 375.83 g/mol. Its IUPAC name is (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(4-methylphenyl)pyrrolidin-2-one
PubChem CID118580170
Molecular FormulaC20H19ClFNO3
Molecular Weight375.83 g/mol
Exact Mass375.10
IUPAC Name(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC[C@@](O)(C(=O)CCc3cc(F)cc(Cl)c3)C2=O)cc1
InChIInChI=1S/C20H19ClFNO3/c1-13-2-5-17(6-3-13)23-9-8-20(26,19(23)25)18(24)7-4-14-10-15(21)12-16(22)11-14/h2-3,5-6,10-12,26H,4,7-9H2,1H3/t20-/m1/s1
InChIKeyYFIIDFOLXBIRST-HXUWFJFHSA-N
XLogP3.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-phenyl-pyrrolidine-3-carboxamide
CID 89893711
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(4-methylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 89893669
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(3-methylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 89893722
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(2-methylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 89893732
3-acetyl-2-(3-chlorophenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 155553428
N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(difluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 130304860
5-Chloro-1-[3-(diethylamino)propyl]-3-(2-fluorophenyl)-3-hydroxyindol-2-one
CID 18518661
(3S)-N-[(3-chloro-2,6-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 56959667
(3R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 56960257
(3R)-N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 56960390
(3S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 56960531
(3R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 56960671

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(4-methylphenyl)pyrrolidin-2-one (CID 118580170) is (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(4-methylphenyl)pyrrolidin-2-one is Cc1ccc(N2CC[C@@](O)(C(=O)CCc3cc(F)cc(Cl)c3)C2=O)cc1.
What is the InChIKey of (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(4-methylphenyl)pyrrolidin-2-one?
The InChIKey is YFIIDFOLXBIRST-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H19ClFNO3/c1-13-2-5-17(6-3-13)23-9-8-20(26,19(23)25)18(24)7-4-14-10-15(21)12-16(22)11-14/h2-3,5-6,10-12,26H,4,7-9H2,1H3/t20-/m1/s1.
What are the key properties of (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(4-methylphenyl)pyrrolidin-2-one?
(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(4-methylphenyl)pyrrolidin-2-one has a molecular weight of 375.83 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 118580170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).