(4-cyanophenyl)methyl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

C21H20N2O3 — CID 7830284

IUPAC(4-cyanophenyl)methyl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(N2C[C@H](C(=O)OCc3ccc(C#N)cc3)CC2=O)c1C
InChIInChI=1S/C21H20N2O3/c1-14-4-3-5-19(15(14)2)23-12-18(10-20(23)24)21(25)26-13-17-8-6-16(11-22)7-9-17/h3-9,18H,10,12-13H2,1-2H3/t18-/m1/s1
InChIKeyIGFTZRGJDJIIJQ-GOSISDBHSA-N
MW348.40 g/mol
LogP3.27
Rot. Bonds4

About (4-cyanophenyl)methyl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

(4-cyanophenyl)methyl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7830284) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (4-cyanophenyl)methyl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7830284
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(4-cyanophenyl)methyl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(N2C[C@H](C(=O)OCc3ccc(C#N)cc3)CC2=O)c1C
InChIInChI=1S/C21H20N2O3/c1-14-4-3-5-19(15(14)2)23-12-18(10-20(23)24)21(25)26-13-17-8-6-16(11-22)7-9-17/h3-9,18H,10,12-13H2,1-2H3/t18-/m1/s1
InChIKeyIGFTZRGJDJIIJQ-GOSISDBHSA-N
XLogP3.27
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8806009
(4-methylphenyl)methyl (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466348
(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
(4-methylphenyl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7543997
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7830300
2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7830297
(4-cyanophenyl)methyl (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928855
(4-cyanophenyl)methyl (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928854
[2-(ethylcarbamoylamino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824462
[2-(ethylcarbamoylamino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824461
[2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7830381
benzyl (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7545638

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7830284) is (4-cyanophenyl)methyl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1cccc(N2C[C@H](C(=O)OCc3ccc(C#N)cc3)CC2=O)c1C.
What is the InChIKey of (4-cyanophenyl)methyl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is IGFTZRGJDJIIJQ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-4-3-5-19(15(14)2)23-12-18(10-20(23)24)21(25)26-13-17-8-6-16(11-22)7-9-17/h3-9,18H,10,12-13H2,1-2H3/t18-/m1/s1.
What are the key properties of (4-cyanophenyl)methyl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
(4-cyanophenyl)methyl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7830284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).