methyl (2S,4R,5R)-4-cyano-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylate

C13H12F2N2O2 — CID 44572225

IUPACmethyl (2S,4R,5R)-4-cyano-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C#N)[C@H](c2cccc(F)c2F)N1
InChIInChI=1S/C13H12F2N2O2/c1-19-13(18)10-5-7(6-16)12(17-10)8-3-2-4-9(14)11(8)15/h2-4,7,10,12,17H,5H2,1H3/t7-,10-,12+/m0/s1
InChIKeyRXHXGCGJNQMBMR-VIRWGQHYSA-N
MW266.25 g/mol
LogP1.68
Rot. Bonds2

About methyl (2S,4R,5R)-4-cyano-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylate

methyl (2S,4R,5R)-4-cyano-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylate (PubChem CID 44572225) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is methyl (2S,4R,5R)-4-cyano-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5R)-4-cyano-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylate
PubChem CID44572225
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Namemethyl (2S,4R,5R)-4-cyano-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C#N)[C@H](c2cccc(F)c2F)N1
InChIInChI=1S/C13H12F2N2O2/c1-19-13(18)10-5-7(6-16)12(17-10)8-3-2-4-9(14)11(8)15/h2-4,7,10,12,17H,5H2,1H3/t7-,10-,12+/m0/s1
InChIKeyRXHXGCGJNQMBMR-VIRWGQHYSA-N
XLogP1.68
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,5R)-4-cyano-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R,5R)-4-cyano-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylate (CID 44572225) is methyl (2S,4R,5R)-4-cyano-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,5R)-4-cyano-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R,5R)-4-cyano-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](C#N)[C@H](c2cccc(F)c2F)N1.
What is the InChIKey of methyl (2S,4R,5R)-4-cyano-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylate?
The InChIKey is RXHXGCGJNQMBMR-VIRWGQHYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c1-19-13(18)10-5-7(6-16)12(17-10)8-3-2-4-9(14)11(8)15/h2-4,7,10,12,17H,5H2,1H3/t7-,10-,12+/m0/s1.
What are the key properties of methyl (2S,4R,5R)-4-cyano-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylate?
methyl (2S,4R,5R)-4-cyano-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylate has a molecular weight of 266.25 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,5R)-4-cyano-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 44572225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).