methyl (2S,4S,5R)-4-cyano-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate

C14H15FN2O2 — CID 44573186

IUPACmethyl (2S,4S,5R)-4-cyano-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C#N)[C@H](c2ccccc2F)N1C
InChIInChI=1S/C14H15FN2O2/c1-17-12(14(18)19-2)7-9(8-16)13(17)10-5-3-4-6-11(10)15/h3-6,9,12-13H,7H2,1-2H3/t9-,12+,13-/m1/s1
InChIKeyJCFSTRYXSJKBKG-JIMOISOXSA-N
MW262.28 g/mol
LogP1.88
Rot. Bonds2

About methyl (2S,4S,5R)-4-cyano-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate

methyl (2S,4S,5R)-4-cyano-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate (PubChem CID 44573186) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is methyl (2S,4S,5R)-4-cyano-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-4-cyano-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate
PubChem CID44573186
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Namemethyl (2S,4S,5R)-4-cyano-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C#N)[C@H](c2ccccc2F)N1C
InChIInChI=1S/C14H15FN2O2/c1-17-12(14(18)19-2)7-9(8-16)13(17)10-5-3-4-6-11(10)15/h3-6,9,12-13H,7H2,1-2H3/t9-,12+,13-/m1/s1
InChIKeyJCFSTRYXSJKBKG-JIMOISOXSA-N
XLogP1.88
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-4-cyano-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-4-cyano-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate (CID 44573186) is methyl (2S,4S,5R)-4-cyano-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-4-cyano-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-4-cyano-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](C#N)[C@H](c2ccccc2F)N1C.
What is the InChIKey of methyl (2S,4S,5R)-4-cyano-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate?
The InChIKey is JCFSTRYXSJKBKG-JIMOISOXSA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-17-12(14(18)19-2)7-9(8-16)13(17)10-5-3-4-6-11(10)15/h3-6,9,12-13H,7H2,1-2H3/t9-,12+,13-/m1/s1.
What are the key properties of methyl (2S,4S,5R)-4-cyano-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-4-cyano-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate has a molecular weight of 262.28 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-4-cyano-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 44573186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).