methyl 4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate

C12H12FNO4 — CID 168702189

IUPACmethyl 4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(F)cc1N1CC(O)CC1=O
InChIInChI=1S/C12H12FNO4/c1-18-12(17)9-3-2-7(13)4-10(9)14-6-8(15)5-11(14)16/h2-4,8,15H,5-6H2,1H3
InChIKeyHRQLPERWEMJDTL-UHFFFAOYSA-N
MW253.23 g/mol
LogP0.71
Rot. Bonds2

About methyl 4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate

methyl 4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate (PubChem CID 168702189) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is methyl 4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
PubChem CID168702189
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Namemethyl 4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(F)cc1N1CC(O)CC1=O
InChIInChI=1S/C12H12FNO4/c1-18-12(17)9-3-2-7(13)4-10(9)14-6-8(15)5-11(14)16/h2-4,8,15H,5-6H2,1H3
InChIKeyHRQLPERWEMJDTL-UHFFFAOYSA-N
XLogP0.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703309
methyl 2-(4-ethenyl-2-oxopyrrolidin-1-yl)-4-fluorobenzoate
CID 168684357
methyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-nitrobenzoate
CID 168702197
methyl 2-hydroxy-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702194
methyl 4-(4-hydroxy-2-oxopyrrolidin-1-yl)pyridine-3-carboxylate
CID 168702204
methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168666680
methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702177
1-(2-ethoxy-4-fluorophenyl)-4-hydroxypyrrolidin-2-one
CID 168702045
methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-difluorobenzoate
CID 168699418
methyl 3-cyano-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702170
3-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxycarbonylbenzoic acid
CID 168699449
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168656279

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate (CID 168702189) is methyl 4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate is COC(=O)c1ccc(F)cc1N1CC(O)CC1=O.
What is the InChIKey of methyl 4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is HRQLPERWEMJDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-18-12(17)9-3-2-7(13)4-10(9)14-6-8(15)5-11(14)16/h2-4,8,15H,5-6H2,1H3.
What are the key properties of methyl 4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate?
methyl 4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 253.23 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 168702189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).