methyl (2S,4S,5R)-4-cyano-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate

C14H14F2N2O2 — CID 44572275

IUPACmethyl (2S,4S,5R)-4-cyano-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C#N)[C@H](c2cccc(F)c2F)N1C
InChIInChI=1S/C14H14F2N2O2/c1-18-11(14(19)20-2)6-8(7-17)13(18)9-4-3-5-10(15)12(9)16/h3-5,8,11,13H,6H2,1-2H3/t8-,11+,13-/m1/s1
InChIKeyXDPVWNFOSXBXRS-YDEJPDAXSA-N
MW280.27 g/mol
LogP2.02
Rot. Bonds2

About methyl (2S,4S,5R)-4-cyano-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate

methyl (2S,4S,5R)-4-cyano-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate (PubChem CID 44572275) has the molecular formula C14H14F2N2O2 and a molecular weight of 280.27 g/mol. Its IUPAC name is methyl (2S,4S,5R)-4-cyano-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-4-cyano-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate
PubChem CID44572275
Molecular FormulaC14H14F2N2O2
Molecular Weight280.27 g/mol
Exact Mass280.10
IUPAC Namemethyl (2S,4S,5R)-4-cyano-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C#N)[C@H](c2cccc(F)c2F)N1C
InChIInChI=1S/C14H14F2N2O2/c1-18-11(14(19)20-2)6-8(7-17)13(18)9-4-3-5-10(15)12(9)16/h3-5,8,11,13H,6H2,1-2H3/t8-,11+,13-/m1/s1
InChIKeyXDPVWNFOSXBXRS-YDEJPDAXSA-N
XLogP2.02
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.02
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-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-4-cyano-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate (CID 44572275) is methyl (2S,4S,5R)-4-cyano-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-4-cyano-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-4-cyano-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](C#N)[C@H](c2cccc(F)c2F)N1C.
What is the InChIKey of methyl (2S,4S,5R)-4-cyano-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate?
The InChIKey is XDPVWNFOSXBXRS-YDEJPDAXSA-N. The full InChI is InChI=1S/C14H14F2N2O2/c1-18-11(14(19)20-2)6-8(7-17)13(18)9-4-3-5-10(15)12(9)16/h3-5,8,11,13H,6H2,1-2H3/t8-,11+,13-/m1/s1.
What are the key properties of methyl (2S,4S,5R)-4-cyano-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-4-cyano-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate has a molecular weight of 280.27 g/mol, XLogP of 2.02, 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-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 44572275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).