methyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C13H14FNO3 — CID 168693626

IUPACmethyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cccc(F)c2C)C1
InChIInChI=1S/C13H14FNO3/c1-8-10(14)4-3-5-11(8)15-7-9(6-12(15)16)13(17)18-2/h3-5,9H,6-7H2,1-2H3
InChIKeyJLDJPJJXACCOFB-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.66
Rot. Bonds2

About methyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168693626) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is methyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168693626
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Namemethyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cccc(F)c2C)C1
InChIInChI=1S/C13H14FNO3/c1-8-10(14)4-3-5-11(8)15-7-9(6-12(15)16)13(17)18-2/h3-5,9H,6-7H2,1-2H3
InChIKeyJLDJPJJXACCOFB-UHFFFAOYSA-N
XLogP1.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075738
methyl 1-(2-bromo-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168695276
methyl 1-(2-fluoro-6-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694512
methyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694888
methyl 1-(2-fluoro-6-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693531
methyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693604
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
methyl 1-(2-chloro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693481
methyl 1-(4,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693402
2,6-difluoro-3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168694468
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 168693626) is methyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2cccc(F)c2C)C1.
What is the InChIKey of methyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is JLDJPJJXACCOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-8-10(14)4-3-5-11(8)15-7-9(6-12(15)16)13(17)18-2/h3-5,9H,6-7H2,1-2H3.
What are the key properties of methyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 251.26 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168693626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).