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

C14H16N2O2 — CID 44572274

IUPACmethyl (2S,4S,5R)-4-cyano-1-methyl-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C#N)[C@H](c2ccccc2)N1C
InChIInChI=1S/C14H16N2O2/c1-16-12(14(17)18-2)8-11(9-15)13(16)10-6-4-3-5-7-10/h3-7,11-13H,8H2,1-2H3/t11-,12+,13+/m1/s1
InChIKeyCQFRWBSQYOBLHZ-AGIUHOORSA-N
MW244.29 g/mol
LogP1.74
Rot. Bonds2

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

methyl (2S,4S,5R)-4-cyano-1-methyl-5-phenylpyrrolidine-2-carboxylate (PubChem CID 44572274) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl (2S,4S,5R)-4-cyano-1-methyl-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-4-cyano-1-methyl-5-phenylpyrrolidine-2-carboxylate
PubChem CID44572274
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Namemethyl (2S,4S,5R)-4-cyano-1-methyl-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C#N)[C@H](c2ccccc2)N1C
InChIInChI=1S/C14H16N2O2/c1-16-12(14(17)18-2)8-11(9-15)13(16)10-6-4-3-5-7-10/h3-7,11-13H,8H2,1-2H3/t11-,12+,13+/m1/s1
InChIKeyCQFRWBSQYOBLHZ-AGIUHOORSA-N
XLogP1.74
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.74
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-1-methyl-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-4-cyano-1-methyl-5-phenylpyrrolidine-2-carboxylate (CID 44572274) is methyl (2S,4S,5R)-4-cyano-1-methyl-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-4-cyano-1-methyl-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-4-cyano-1-methyl-5-phenylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](C#N)[C@H](c2ccccc2)N1C.
What is the InChIKey of methyl (2S,4S,5R)-4-cyano-1-methyl-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is CQFRWBSQYOBLHZ-AGIUHOORSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-16-12(14(17)18-2)8-11(9-15)13(16)10-6-4-3-5-7-10/h3-7,11-13H,8H2,1-2H3/t11-,12+,13+/m1/s1.
What are the key properties of methyl (2S,4S,5R)-4-cyano-1-methyl-5-phenylpyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-4-cyano-1-methyl-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 1.74, 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-1-methyl-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 44572274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).