methyl 1-[(3-cyano-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate

C15H17FN2O2 — CID 103912372

IUPACmethyl 1-[(3-cyano-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2cccc(C#N)c2F)CC1C
InChIInChI=1S/C15H17FN2O2/c1-10-7-18(9-13(10)15(19)20-2)8-12-5-3-4-11(6-17)14(12)16/h3-5,10,13H,7-9H2,1-2H3
InChIKeyYEHCGRQJUTTZCD-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.94
Rot. Bonds3

About methyl 1-[(3-cyano-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate

methyl 1-[(3-cyano-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate (PubChem CID 103912372) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is methyl 1-[(3-cyano-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-cyano-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
PubChem CID103912372
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Namemethyl 1-[(3-cyano-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2cccc(C#N)c2F)CC1C
InChIInChI=1S/C15H17FN2O2/c1-10-7-18(9-13(10)15(19)20-2)8-12-5-3-4-11(6-17)14(12)16/h3-5,10,13H,7-9H2,1-2H3
InChIKeyYEHCGRQJUTTZCD-UHFFFAOYSA-N
XLogP1.94
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpyrrolidine-3-carboxylate
CID 107113533
methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-3-carboxylate
CID 103912126
methyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 103886139
methyl 1-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 113346203
methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-2-carboxylate
CID 103911994
methyl 1-[(4-cyano-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 114485238
methyl 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 103887264
methyl 2-[4-[(3-cyano-2-fluorophenyl)methyl]morpholin-2-yl]acetate
CID 103886154
methyl 1-[(4-fluoro-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 113346201
2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
CID 103912132
2-fluoro-3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzonitrile
CID 103275030
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 106270378

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-cyano-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[(3-cyano-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate (CID 103912372) is methyl 1-[(3-cyano-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(3-cyano-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[(3-cyano-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate is COC(=O)C1CN(Cc2cccc(C#N)c2F)CC1C.
What is the InChIKey of methyl 1-[(3-cyano-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate?
The InChIKey is YEHCGRQJUTTZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-10-7-18(9-13(10)15(19)20-2)8-12-5-3-4-11(6-17)14(12)16/h3-5,10,13H,7-9H2,1-2H3.
What are the key properties of methyl 1-[(3-cyano-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate?
methyl 1-[(3-cyano-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate has a molecular weight of 276.31 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-cyano-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 103912372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).