methyl (2S)-1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate

C12H12FNO3 — CID 42261076

IUPACmethyl (2S)-1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1c1ccc(F)cc1
InChIInChI=1S/C12H12FNO3/c1-17-12(16)10-6-7-11(15)14(10)9-4-2-8(13)3-5-9/h2-5,10H,6-7H2,1H3/t10-/m0/s1
InChIKeyOTKAVCZUODGWAU-JTQLQIEISA-N
MW237.23 g/mol
LogP1.49
Rot. Bonds2

About methyl (2S)-1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate

methyl (2S)-1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate (PubChem CID 42261076) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is methyl (2S)-1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate
PubChem CID42261076
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Namemethyl (2S)-1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1c1ccc(F)cc1
InChIInChI=1S/C12H12FNO3/c1-17-12(16)10-6-7-11(15)14(10)9-4-2-8(13)3-5-9/h2-5,10H,6-7H2,1H3/t10-/m0/s1
InChIKeyOTKAVCZUODGWAU-JTQLQIEISA-N
XLogP1.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-1-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 42261094
N-tert-butyl-1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 110373922
N-cyclopentyl-1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 110373858
1-(4-fluorophenyl)-N-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide
CID 110373855
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110373885
N-(4-ethylphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 110373944
5-(4-ethylpiperazine-1-carbonyl)-1-(4-fluorophenyl)pyrrolidin-2-one
CID 110373871
N-(3-acetylphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 110373964
N-(4-fluorophenyl)-5-oxo-1-(4-phenoxyphenyl)pyrrolidine-2-carboxamide
CID 110420365
1-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-2-carboxamide
CID 110373868
1-(3-fluoro-4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 67775079
1-(4-fluorophenyl)-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 171320532

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate (CID 42261076) is methyl (2S)-1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCC(=O)N1c1ccc(F)cc1.
What is the InChIKey of methyl (2S)-1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is OTKAVCZUODGWAU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12FNO3/c1-17-12(16)10-6-7-11(15)14(10)9-4-2-8(13)3-5-9/h2-5,10H,6-7H2,1H3/t10-/m0/s1.
What are the key properties of methyl (2S)-1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate?
methyl (2S)-1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 237.23 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 42261076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).