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

C13H13FN2O2 — CID 44572224

IUPACmethyl (2S,4R,5R)-4-cyano-5-(3-fluorophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C#N)[C@H](c2cccc(F)c2)N1
InChIInChI=1S/C13H13FN2O2/c1-18-13(17)11-6-9(7-15)12(16-11)8-3-2-4-10(14)5-8/h2-5,9,11-12,16H,6H2,1H3/t9-,11-,12-/m0/s1
InChIKeyCRWLAFWGXCWMFZ-DLOVCJGASA-N
MW248.26 g/mol
LogP1.54
Rot. Bonds2

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

methyl (2S,4R,5R)-4-cyano-5-(3-fluorophenyl)pyrrolidine-2-carboxylate (PubChem CID 44572224) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is methyl (2S,4R,5R)-4-cyano-5-(3-fluorophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5R)-4-cyano-5-(3-fluorophenyl)pyrrolidine-2-carboxylate
PubChem CID44572224
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Namemethyl (2S,4R,5R)-4-cyano-5-(3-fluorophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C#N)[C@H](c2cccc(F)c2)N1
InChIInChI=1S/C13H13FN2O2/c1-18-13(17)11-6-9(7-15)12(16-11)8-3-2-4-10(14)5-8/h2-5,9,11-12,16H,6H2,1H3/t9-,11-,12-/m0/s1
InChIKeyCRWLAFWGXCWMFZ-DLOVCJGASA-N
XLogP1.54
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.54
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-(3-fluorophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R,5R)-4-cyano-5-(3-fluorophenyl)pyrrolidine-2-carboxylate (CID 44572224) is methyl (2S,4R,5R)-4-cyano-5-(3-fluorophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,5R)-4-cyano-5-(3-fluorophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R,5R)-4-cyano-5-(3-fluorophenyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](C#N)[C@H](c2cccc(F)c2)N1.
What is the InChIKey of methyl (2S,4R,5R)-4-cyano-5-(3-fluorophenyl)pyrrolidine-2-carboxylate?
The InChIKey is CRWLAFWGXCWMFZ-DLOVCJGASA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-18-13(17)11-6-9(7-15)12(16-11)8-3-2-4-10(14)5-8/h2-5,9,11-12,16H,6H2,1H3/t9-,11-,12-/m0/s1.
What are the key properties of methyl (2S,4R,5R)-4-cyano-5-(3-fluorophenyl)pyrrolidine-2-carboxylate?
methyl (2S,4R,5R)-4-cyano-5-(3-fluorophenyl)pyrrolidine-2-carboxylate has a molecular weight of 248.26 g/mol, XLogP of 1.54, 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-(3-fluorophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 44572224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).