methyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate

C13H15F2NO2 — CID 113345340

IUPACmethyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(Cc2c(F)cccc2F)C1
InChIInChI=1S/C13H15F2NO2/c1-18-13(17)9-5-6-16(7-9)8-10-11(14)3-2-4-12(10)15/h2-4,9H,5-8H2,1H3
InChIKeyMUZDTCKTJASQEB-UHFFFAOYSA-N
MW255.26 g/mol
LogP1.96
Rot. Bonds3

About methyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate

methyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate (PubChem CID 113345340) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is methyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
PubChem CID113345340
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Namemethyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(Cc2c(F)cccc2F)C1
InChIInChI=1S/C13H15F2NO2/c1-18-13(17)9-5-6-16(7-9)8-10-11(14)3-2-4-12(10)15/h2-4,9H,5-8H2,1H3
InChIKeyMUZDTCKTJASQEB-UHFFFAOYSA-N
XLogP1.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 106270380
methyl 1-[2-(2,6-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112731422
ethyl 1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 115879637
methyl 1-[(2,5-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730829
1-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidine-3-carboxamide
CID 74237935
methyl 1-[(2,6-dimethylphenyl)methyl]piperidine-4-carboxylate
CID 78997161
methyl 1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 102878542
methyl 1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylate
CID 113224746
methyl 1-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 113346203
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 106268339
methyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate
CID 112631199
methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 78992354

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate (CID 113345340) is methyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(Cc2c(F)cccc2F)C1.
What is the InChIKey of methyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate?
The InChIKey is MUZDTCKTJASQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-18-13(17)9-5-6-16(7-9)8-10-11(14)3-2-4-12(10)15/h2-4,9H,5-8H2,1H3.
What are the key properties of methyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate?
methyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate has a molecular weight of 255.26 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 113345340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).