methyl (2S,4S,5R)-4-cyano-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate

C16H20N2O2 — CID 44572276

IUPACmethyl (2S,4S,5R)-4-cyano-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@H](C#N)[C@H](c2ccccc2C)N1C
InChIInChI=1S/C16H20N2O2/c1-11-7-5-6-8-13(11)14-12(10-17)9-16(2,18(14)3)15(19)20-4/h5-8,12,14H,9H2,1-4H3/t12-,14-,16+/m1/s1
InChIKeyOXHYUXPRHAUKTI-XPKDYRNWSA-N
MW272.35 g/mol
LogP2.44
Rot. Bonds2

About methyl (2S,4S,5R)-4-cyano-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate

methyl (2S,4S,5R)-4-cyano-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate (PubChem CID 44572276) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is methyl (2S,4S,5R)-4-cyano-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-4-cyano-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
PubChem CID44572276
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Namemethyl (2S,4S,5R)-4-cyano-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@H](C#N)[C@H](c2ccccc2C)N1C
InChIInChI=1S/C16H20N2O2/c1-11-7-5-6-8-13(11)14-12(10-17)9-16(2,18(14)3)15(19)20-4/h5-8,12,14H,9H2,1-4H3/t12-,14-,16+/m1/s1
InChIKeyOXHYUXPRHAUKTI-XPKDYRNWSA-N
XLogP2.44
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.44
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-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-4-cyano-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate (CID 44572276) is methyl (2S,4S,5R)-4-cyano-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-4-cyano-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-4-cyano-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate is COC(=O)[C@]1(C)C[C@H](C#N)[C@H](c2ccccc2C)N1C.
What is the InChIKey of methyl (2S,4S,5R)-4-cyano-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate?
The InChIKey is OXHYUXPRHAUKTI-XPKDYRNWSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11-7-5-6-8-13(11)14-12(10-17)9-16(2,18(14)3)15(19)20-4/h5-8,12,14H,9H2,1-4H3/t12-,14-,16+/m1/s1.
What are the key properties of methyl (2S,4S,5R)-4-cyano-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-4-cyano-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 2.44, 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-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 44572276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).