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

C14H15ClN2O2 — CID 40819387

IUPACmethyl (2S,4R,5R)-5-(4-chlorophenyl)-4-cyano-2-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@@H](C#N)[C@H](c2ccc(Cl)cc2)N1
InChIInChI=1S/C14H15ClN2O2/c1-14(13(18)19-2)7-10(8-16)12(17-14)9-3-5-11(15)6-4-9/h3-6,10,12,17H,7H2,1-2H3/t10-,12-,14-/m0/s1
InChIKeyDEVUHRQNUQKCEA-JKOKRWQUSA-N
MW278.74 g/mol
LogP2.45
Rot. Bonds2

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

methyl (2S,4R,5R)-5-(4-chlorophenyl)-4-cyano-2-methylpyrrolidine-2-carboxylate (PubChem CID 40819387) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is methyl (2S,4R,5R)-5-(4-chlorophenyl)-4-cyano-2-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5R)-5-(4-chlorophenyl)-4-cyano-2-methylpyrrolidine-2-carboxylate
PubChem CID40819387
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Namemethyl (2S,4R,5R)-5-(4-chlorophenyl)-4-cyano-2-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@@H](C#N)[C@H](c2ccc(Cl)cc2)N1
InChIInChI=1S/C14H15ClN2O2/c1-14(13(18)19-2)7-10(8-16)12(17-14)9-3-5-11(15)6-4-9/h3-6,10,12,17H,7H2,1-2H3/t10-,12-,14-/m0/s1
InChIKeyDEVUHRQNUQKCEA-JKOKRWQUSA-N
XLogP2.45
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.45
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)-5-(4-chlorophenyl)-4-cyano-2-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R,5R)-5-(4-chlorophenyl)-4-cyano-2-methylpyrrolidine-2-carboxylate (CID 40819387) is methyl (2S,4R,5R)-5-(4-chlorophenyl)-4-cyano-2-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,5R)-5-(4-chlorophenyl)-4-cyano-2-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R,5R)-5-(4-chlorophenyl)-4-cyano-2-methylpyrrolidine-2-carboxylate is COC(=O)[C@]1(C)C[C@@H](C#N)[C@H](c2ccc(Cl)cc2)N1.
What is the InChIKey of methyl (2S,4R,5R)-5-(4-chlorophenyl)-4-cyano-2-methylpyrrolidine-2-carboxylate?
The InChIKey is DEVUHRQNUQKCEA-JKOKRWQUSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-14(13(18)19-2)7-10(8-16)12(17-14)9-3-5-11(15)6-4-9/h3-6,10,12,17H,7H2,1-2H3/t10-,12-,14-/m0/s1.
What are the key properties of methyl (2S,4R,5R)-5-(4-chlorophenyl)-4-cyano-2-methylpyrrolidine-2-carboxylate?
methyl (2S,4R,5R)-5-(4-chlorophenyl)-4-cyano-2-methylpyrrolidine-2-carboxylate has a molecular weight of 278.74 g/mol, XLogP of 2.45, 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)-5-(4-chlorophenyl)-4-cyano-2-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 40819387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).