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

C20H19ClFNO3 — CID 146863932

IUPAC(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(2-methylphenyl)pyrrolidin-2-one
SMILESCc1ccccc1N1CC[C@@](O)(C(=O)CCc2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C20H19ClFNO3/c1-13-4-2-3-5-17(13)23-9-8-20(26,19(23)25)18(24)7-6-14-10-15(21)12-16(22)11-14/h2-5,10-12,26H,6-9H2,1H3/t20-/m1/s1
InChIKeySLJRSDQAUPWPEO-HXUWFJFHSA-N
MW375.83 g/mol
LogP3.46
Rot. Bonds5

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

(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(2-methylphenyl)pyrrolidin-2-one (PubChem CID 146863932) 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-(2-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(2-methylphenyl)pyrrolidin-2-one
PubChem CID146863932
Molecular FormulaC20H19ClFNO3
Molecular Weight375.83 g/mol
Exact Mass375.10
IUPAC Name(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(2-methylphenyl)pyrrolidin-2-one
SMILESCc1ccccc1N1CC[C@@](O)(C(=O)CCc2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C20H19ClFNO3/c1-13-4-2-3-5-17(13)23-9-8-20(26,19(23)25)18(24)7-6-14-10-15(21)12-16(22)11-14/h2-5,10-12,26H,6-9H2,1H3/t20-/m1/s1
InChIKeySLJRSDQAUPWPEO-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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(2-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(2-methylphenyl)pyrrolidin-2-one (CID 146863932) is (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(2-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(2-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(2-methylphenyl)pyrrolidin-2-one is Cc1ccccc1N1CC[C@@](O)(C(=O)CCc2cc(F)cc(Cl)c2)C1=O.
What is the InChIKey of (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(2-methylphenyl)pyrrolidin-2-one?
The InChIKey is SLJRSDQAUPWPEO-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H19ClFNO3/c1-13-4-2-3-5-17(13)23-9-8-20(26,19(23)25)18(24)7-6-14-10-15(21)12-16(22)11-14/h2-5,10-12,26H,6-9H2,1H3/t20-/m1/s1.
What are the key properties of (3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(2-methylphenyl)pyrrolidin-2-one?
(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(2-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-(2-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 146863932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).