[2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate

C22H27N3O4 — CID 11929029

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
SMILESC[C@H]1[C@H](N2C[C@H](C(=O)OCC(=O)Nc3ccc(C#N)cc3)CC2=O)CCC[C@@H]1C
InChIInChI=1S/C22H27N3O4/c1-14-4-3-5-19(15(14)2)25-12-17(10-21(25)27)22(28)29-13-20(26)24-18-8-6-16(11-23)7-9-18/h6-9,14-15,17,19H,3-5,10,12-13H2,1-2H3,(H,24,26)/t14-,15+,17+,19+/m0/s1
InChIKeyGRWAQEQRNBBCPP-BUIAKZPTSA-N
MW397.48 g/mol
LogP2.71
Rot. Bonds5

About [2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate

[2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 11929029) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID11929029
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
SMILESC[C@H]1[C@H](N2C[C@H](C(=O)OCC(=O)Nc3ccc(C#N)cc3)CC2=O)CCC[C@@H]1C
InChIInChI=1S/C22H27N3O4/c1-14-4-3-5-19(15(14)2)25-12-17(10-21(25)27)22(28)29-13-20(26)24-18-8-6-16(11-23)7-9-18/h6-9,14-15,17,19H,3-5,10,12-13H2,1-2H3,(H,24,26)/t14-,15+,17+,19+/m0/s1
InChIKeyGRWAQEQRNBBCPP-BUIAKZPTSA-N
XLogP2.71
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928953
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11929803
(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-(2-acetylhydrazinyl)-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927758
[2-(2-acetylhydrazinyl)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927760
[2-(methylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927869
[2-(2-methylanilino)-2-oxoethyl] (3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928914
(2-benzamido-2-oxoethyl) (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928778
[2-(cyclopropylamino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928960
[2-(2-methoxyanilino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928998
[2-(2-methylsulfanylanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11929020

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate (CID 11929029) is [2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate is C[C@H]1[C@H](N2C[C@H](C(=O)OCC(=O)Nc3ccc(C#N)cc3)CC2=O)CCC[C@@H]1C.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is GRWAQEQRNBBCPP-BUIAKZPTSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-14-4-3-5-19(15(14)2)25-12-17(10-21(25)27)22(28)29-13-20(26)24-18-8-6-16(11-23)7-9-18/h6-9,14-15,17,19H,3-5,10,12-13H2,1-2H3,(H,24,26)/t14-,15+,17+,19+/m0/s1.
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
[2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 11929029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).