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

C12H12FNO3 — CID 19879289

IUPACmethyl 1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCC(=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
InChIKeyOTKAVCZUODGWAU-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.49
Rot. Bonds2

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

methyl 1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate (PubChem CID 19879289) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate
PubChem CID19879289
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Namemethyl 1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCC(=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
InChIKeyOTKAVCZUODGWAU-UHFFFAOYSA-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

1-Phenylpyrrolidine-2-carboxylic acid
CID 15157507
Methyl 5-oxo-1-phenylprolinate
CID 42260998
5-Oxo-1-phenylpyrrolidine-2-carboxylic acid
CID 12248488
methyl (2S)-1-(3,5-dichlorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 42126951
methyl (2S)-1-(2-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 42261081
methyl (2S)-1-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 42261092
methyl (2S)-2-[[6-(4-fluoroanilino)-6-oxohexanoyl]amino]-5-(hydroxyamino)-5-oxopentanoate
CID 137645607
methyl (2S)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 156014786
methyl (2S)-1-(4-cyanophenyl)-5-oxopyrrolidine-2-carboxylate
CID 156018190
(2s,4s)-4-amino-N-(4-fluoro-phenyl)pyroglutamic acid
CID 163204090
1-Phenylproline
CID 11106179
Proline, 1-[(acetylphenylamino)methyl]-5-oxo-
CID 389172

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate (CID 19879289) is methyl 1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate is COC(=O)C1CCC(=O)N1c1ccc(F)cc1.
What is the InChIKey of methyl 1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is OTKAVCZUODGWAU-UHFFFAOYSA-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.
What are the key properties of methyl 1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate?
methyl 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 1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 19879289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).