methyl 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate

C13H13F2NO3 — CID 168694327

IUPACmethyl 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(Cc2cccc(F)c2F)C1
InChIInChI=1S/C13H13F2NO3/c1-19-13(18)9-5-11(17)16(7-9)6-8-3-2-4-10(14)12(8)15/h2-4,9H,5-7H2,1H3
InChIKeyLWYRIANJZYMTKV-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.49
Rot. Bonds3

About methyl 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 168694327) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is methyl 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID168694327
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Namemethyl 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(Cc2cccc(F)c2F)C1
InChIInChI=1S/C13H13F2NO3/c1-19-13(18)9-5-11(17)16(7-9)6-8-3-2-4-10(14)12(8)15/h2-4,9H,5-7H2,1H3
InChIKeyLWYRIANJZYMTKV-UHFFFAOYSA-N
XLogP1.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 83192525
methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 42881896
methyl 1-[(2-morpholin-4-ylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 168694285
methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 91664291
methyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 168694329
methyl 1-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693497
methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 42579834
methyl (3S)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylate
CID 6932471
1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one;methyl acetate
CID 171519932
methyl (3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 42579837
methyl 2-[[1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113183484
methyl 1-(2-fluoro-6-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694512

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate (CID 168694327) is methyl 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(Cc2cccc(F)c2F)C1.
What is the InChIKey of methyl 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LWYRIANJZYMTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-19-13(18)9-5-11(17)16(7-9)6-8-3-2-4-10(14)12(8)15/h2-4,9H,5-7H2,1H3.
What are the key properties of methyl 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 269.25 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168694327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).