methyl 1-(2-chloro-6-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C13H13ClFNO3 — CID 168693598

IUPACmethyl 1-(2-chloro-6-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2c(F)ccc(C)c2Cl)C1
InChIInChI=1S/C13H13ClFNO3/c1-7-3-4-9(15)12(11(7)14)16-6-8(5-10(16)17)13(18)19-2/h3-4,8H,5-6H2,1-2H3
InChIKeyTWZYNQFXJYNYLJ-UHFFFAOYSA-N
MW285.70 g/mol
LogP2.31
Rot. Bonds2

About methyl 1-(2-chloro-6-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(2-chloro-6-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168693598) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is methyl 1-(2-chloro-6-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-chloro-6-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168693598
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Namemethyl 1-(2-chloro-6-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2c(F)ccc(C)c2Cl)C1
InChIInChI=1S/C13H13ClFNO3/c1-7-3-4-9(15)12(11(7)14)16-6-8(5-10(16)17)13(18)19-2/h3-4,8H,5-6H2,1-2H3
InChIKeyTWZYNQFXJYNYLJ-UHFFFAOYSA-N
XLogP2.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.70
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(2-fluoro-6-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694512
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
methyl 1-(2,4-dichloro-6-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693855
methyl 1-(2-fluoro-6-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693531
methyl 1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693607
methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075738
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
methyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693604
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693626
methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075686
methyl 1-(2-chloro-6-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693366

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-chloro-6-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-chloro-6-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 168693598) is methyl 1-(2-chloro-6-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-chloro-6-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-chloro-6-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2c(F)ccc(C)c2Cl)C1.
What is the InChIKey of methyl 1-(2-chloro-6-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is TWZYNQFXJYNYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO3/c1-7-3-4-9(15)12(11(7)14)16-6-8(5-10(16)17)13(18)19-2/h3-4,8H,5-6H2,1-2H3.
What are the key properties of methyl 1-(2-chloro-6-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(2-chloro-6-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 285.70 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-chloro-6-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168693598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).