(2R,3R)-3-cyano-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid

C13H12N2O3 — CID 102106518

IUPAC(2R,3R)-3-cyano-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
SMILESCN1C(=O)C[C@@](C#N)(C(=O)O)[C@H]1c1ccccc1
InChIInChI=1S/C13H12N2O3/c1-15-10(16)7-13(8-14,12(17)18)11(15)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3,(H,17,18)/t11-,13+/m1/s1
InChIKeyKPHNTWDMNZAKTL-YPMHNXCESA-N
MW244.25 g/mol
LogP1.18
Rot. Bonds2

About (2R,3R)-3-cyano-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid

(2R,3R)-3-cyano-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid (PubChem CID 102106518) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is (2R,3R)-3-cyano-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-3-cyano-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
PubChem CID102106518
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name(2R,3R)-3-cyano-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
SMILESCN1C(=O)C[C@@](C#N)(C(=O)O)[C@H]1c1ccccc1
InChIInChI=1S/C13H12N2O3/c1-15-10(16)7-13(8-14,12(17)18)11(15)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3,(H,17,18)/t11-,13+/m1/s1
InChIKeyKPHNTWDMNZAKTL-YPMHNXCESA-N
XLogP1.18
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S,4R)-3-acetyl-1,2-dimethyl-6-oxo-4-phenylpiperidine-2-carbonitrile
CID 7054818
(1R)-2-phenyl-1-(2-phenylacetyl)cyclopropane-1-carbonitrile
CID 102350213
methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate
CID 11207214
methyl (2R,3R)-1-benzyl-3-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 15314820
(4S)-1-tert-butyl-2-oxo-4-phenyl-3-prop-2-enylazetidine-3-carbonitrile
CID 171976218
1-methyl-4-oxo-2,6-diphenylcyclohexane-1-carbonitrile
CID 69303844
4-hydroxy-1,3-dimethyl-2-phenylpiperidine-4-carbonitrile
CID 608965
2-(3-methyl-2-oxo-4-phenylimidazolidin-1-yl)acetonitrile
CID 116982437
(3R)-1,2,2-trimethyl-3-phenylaziridine
CID 99770138
cis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid
CID 99992019
1-methyl-2,3-diphenylpyrrolidin-3-ol;propanoic acid
CID 21149890
1-(1-amino-2-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone
CID 58907313

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-cyano-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-3-cyano-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid (CID 102106518) is (2R,3R)-3-cyano-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-3-cyano-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-3-cyano-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid is CN1C(=O)C[C@@](C#N)(C(=O)O)[C@H]1c1ccccc1.
What is the InChIKey of (2R,3R)-3-cyano-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is KPHNTWDMNZAKTL-YPMHNXCESA-N. The full InChI is InChI=1S/C13H12N2O3/c1-15-10(16)7-13(8-14,12(17)18)11(15)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3,(H,17,18)/t11-,13+/m1/s1.
What are the key properties of (2R,3R)-3-cyano-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid?
(2R,3R)-3-cyano-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-cyano-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 102106518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).