methyl (2S,4R,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate

C13H14N2O2 — CID 14062335

IUPACmethyl (2S,4R,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C#N)[C@H](c2ccccc2)N1
InChIInChI=1S/C13H14N2O2/c1-17-13(16)11-7-10(8-14)12(15-11)9-5-3-2-4-6-9/h2-6,10-12,15H,7H2,1H3/t10-,11-,12-/m0/s1
InChIKeyXJYOFMULFRBUDM-SRVKXCTJSA-N
MW230.27 g/mol
LogP1.40
Rot. Bonds2

About methyl (2S,4R,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate

methyl (2S,4R,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate (PubChem CID 14062335) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl (2S,4R,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate
PubChem CID14062335
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl (2S,4R,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C#N)[C@H](c2ccccc2)N1
InChIInChI=1S/C13H14N2O2/c1-17-13(16)11-7-10(8-14)12(15-11)9-5-3-2-4-6-9/h2-6,10-12,15H,7H2,1H3/t10-,11-,12-/m0/s1
InChIKeyXJYOFMULFRBUDM-SRVKXCTJSA-N
XLogP1.40
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.40
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-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate (CID 14062335) is methyl (2S,4R,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](C#N)[C@H](c2ccccc2)N1.
What is the InChIKey of methyl (2S,4R,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is XJYOFMULFRBUDM-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-17-13(16)11-7-10(8-14)12(15-11)9-5-3-2-4-6-9/h2-6,10-12,15H,7H2,1H3/t10-,11-,12-/m0/s1.
What are the key properties of methyl (2S,4R,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate?
methyl (2S,4R,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 1.40, 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-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 14062335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).