methyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C13H13F2NO3 — CID 168693604

IUPACmethyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cc(F)c(C)c(F)c2)C1
InChIInChI=1S/C13H13F2NO3/c1-7-10(14)4-9(5-11(7)15)16-6-8(3-12(16)17)13(18)19-2/h4-5,8H,3,6H2,1-2H3
InChIKeyRFTPDUCKJKXMIG-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.80
Rot. Bonds2

About methyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168693604) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is methyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168693604
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Namemethyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cc(F)c(C)c(F)c2)C1
InChIInChI=1S/C13H13F2NO3/c1-7-10(14)4-9(5-11(7)15)16-6-8(3-12(16)17)13(18)19-2/h4-5,8H,3,6H2,1-2H3
InChIKeyRFTPDUCKJKXMIG-UHFFFAOYSA-N
XLogP1.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94068737
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694777
methyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693626
methyl 1-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168695182
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
methyl 1-(4,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693402
methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075738
methyl 1-(6-fluoro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694749
methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168695124
methyl 1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50880504

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 168693604) is methyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2cc(F)c(C)c(F)c2)C1.
What is the InChIKey of methyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is RFTPDUCKJKXMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-7-10(14)4-9(5-11(7)15)16-6-8(3-12(16)17)13(18)19-2/h4-5,8H,3,6H2,1-2H3.
What are the key properties of methyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 269.25 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168693604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).