(2S)-4-acetyl-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one

C17H20FNO3 — CID 54693633

IUPAC(2S)-4-acetyl-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)[C@H](CC(C)C)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C17H20FNO3/c1-10(2)8-14-16(21)15(11(3)20)17(22)19(14)9-12-4-6-13(18)7-5-12/h4-7,10,14,21H,8-9H2,1-3H3/t14-/m0/s1
InChIKeyHECKUZXOZVJASX-AWEZNQCLSA-N
MW305.35 g/mol
LogP2.98
Rot. Bonds5

About (2S)-4-acetyl-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one

(2S)-4-acetyl-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one (PubChem CID 54693633) has the molecular formula C17H20FNO3 and a molecular weight of 305.35 g/mol. Its IUPAC name is (2S)-4-acetyl-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-4-acetyl-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one
PubChem CID54693633
Molecular FormulaC17H20FNO3
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Name(2S)-4-acetyl-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)[C@H](CC(C)C)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C17H20FNO3/c1-10(2)8-14-16(21)15(11(3)20)17(22)19(14)9-12-4-6-13(18)7-5-12/h4-7,10,14,21H,8-9H2,1-3H3/t14-/m0/s1
InChIKeyHECKUZXOZVJASX-AWEZNQCLSA-N
XLogP2.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetyl-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-4-acetyl-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one (CID 54693633) is (2S)-4-acetyl-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-4-acetyl-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-4-acetyl-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)[C@H](CC(C)C)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of (2S)-4-acetyl-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one?
The InChIKey is HECKUZXOZVJASX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20FNO3/c1-10(2)8-14-16(21)15(11(3)20)17(22)19(14)9-12-4-6-13(18)7-5-12/h4-7,10,14,21H,8-9H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-4-acetyl-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one?
(2S)-4-acetyl-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one has a molecular weight of 305.35 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyl-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 54693633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).