methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

C12H12FNO3 — CID 94075738

IUPACmethyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1
InChIInChI=1S/C12H12FNO3/c1-17-12(16)8-6-11(15)14(7-8)10-5-3-2-4-9(10)13/h2-5,8H,6-7H2,1H3/t8-/m0/s1
InChIKeyLCXXSCUYTVIHJT-QMMMGPOBSA-N
MW237.23 g/mol
LogP1.35
Rot. Bonds2

About methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 94075738) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID94075738
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Namemethyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1
InChIInChI=1S/C12H12FNO3/c1-17-12(16)8-6-11(15)14(7-8)10-5-3-2-4-9(10)13/h2-5,8H,6-7H2,1H3/t8-/m0/s1
InChIKeyLCXXSCUYTVIHJT-QMMMGPOBSA-N
XLogP1.35
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 ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693626
methyl 1-(2-bromo-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168695276
methyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694888
methyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 50879609
methyl (3S)-5-oxo-1-(2-piperidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 94077585
(1-amino-1-oxopropan-2-yl) 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 154774254
methyl 1-(2-fluoro-6-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694512
1-(2-fluorophenyl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 47006883
methyl 1-[2-(1-hydroxyethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168692598
methyl 1-(2-fluoro-6-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693531
methyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694884
methyl 5-oxo-1-(2-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 168692995

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 94075738) is methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1.
What is the InChIKey of methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LCXXSCUYTVIHJT-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-17-12(16)8-6-11(15)14(7-8)10-5-3-2-4-9(10)13/h2-5,8H,6-7H2,1H3/t8-/m0/s1.
What are the key properties of methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 237.23 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 94075738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).