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

C15H18N2O2 — CID 44572273

IUPACmethyl (2S,4R,5R)-4-cyano-2-methyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@@H](C#N)[C@H](c2ccccc2C)N1
InChIInChI=1S/C15H18N2O2/c1-10-6-4-5-7-12(10)13-11(9-16)8-15(2,17-13)14(18)19-3/h4-7,11,13,17H,8H2,1-3H3/t11-,13+,15-/m0/s1
InChIKeyVTHKBKBAVJAPGJ-LNSITVRQSA-N
MW258.32 g/mol
LogP2.10
Rot. Bonds2

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

methyl (2S,4R,5R)-4-cyano-2-methyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate (PubChem CID 44572273) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl (2S,4R,5R)-4-cyano-2-methyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5R)-4-cyano-2-methyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
PubChem CID44572273
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Namemethyl (2S,4R,5R)-4-cyano-2-methyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@@H](C#N)[C@H](c2ccccc2C)N1
InChIInChI=1S/C15H18N2O2/c1-10-6-4-5-7-12(10)13-11(9-16)8-15(2,17-13)14(18)19-3/h4-7,11,13,17H,8H2,1-3H3/t11-,13+,15-/m0/s1
InChIKeyVTHKBKBAVJAPGJ-LNSITVRQSA-N
XLogP2.10
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-Dihydro-1H-isoindole-1-carboxylic acid methyl ester hydrochloride
CID 12278923
(2S,5S)-5-phenylpyrrolidine-2-carboxylic acid
CID 12878430
Methyl (2S,5R)-5-phenylpyrrolidine-2-carboxylate hydrochloride
CID 66813568
methyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate hydrochloride
CID 163226062
methyl (2S,4R,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate
CID 14062335
methyl (2S,4S,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate
CID 16413891
methyl (2S,4S,5R)-4-cyano-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 40819335
methyl (2S,4R,5R)-4-cyano-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 40819339
methyl (2S,4S,5R)-5-(3-chlorophenyl)-4-cyanopyrrolidine-2-carboxylate
CID 40819364
methyl (2S,4R,5R)-5-(3-chlorophenyl)-4-cyanopyrrolidine-2-carboxylate
CID 40819368
methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-cyano-2-methylpyrrolidine-2-carboxylate
CID 40819383
methyl (2S,4R,5R)-5-(4-chlorophenyl)-4-cyano-2-methylpyrrolidine-2-carboxylate
CID 40819387

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,5R)-4-cyano-2-methyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R,5R)-4-cyano-2-methyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate (CID 44572273) is methyl (2S,4R,5R)-4-cyano-2-methyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,5R)-4-cyano-2-methyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R,5R)-4-cyano-2-methyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate is COC(=O)[C@]1(C)C[C@@H](C#N)[C@H](c2ccccc2C)N1.
What is the InChIKey of methyl (2S,4R,5R)-4-cyano-2-methyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate?
The InChIKey is VTHKBKBAVJAPGJ-LNSITVRQSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10-6-4-5-7-12(10)13-11(9-16)8-15(2,17-13)14(18)19-3/h4-7,11,13,17H,8H2,1-3H3/t11-,13+,15-/m0/s1.
What are the key properties of methyl (2S,4R,5R)-4-cyano-2-methyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate?
methyl (2S,4R,5R)-4-cyano-2-methyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 2.10, 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-2-methyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 44572273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).