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

C23H32N2O4 — CID 11929815

IUPAC[2-[(2-methylphenyl)methylamino]-2-oxoethyl] (3S)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccccc1CNC(=O)COC(=O)[C@H]1CC(=O)N([C@@H]2CCC[C@H](C)[C@@H]2C)C1
InChIInChI=1S/C23H32N2O4/c1-15-8-6-10-20(17(15)3)25-13-19(11-22(25)27)23(28)29-14-21(26)24-12-18-9-5-4-7-16(18)2/h4-5,7,9,15,17,19-20H,6,8,10-14H2,1-3H3,(H,24,26)/t15-,17-,19-,20+/m0/s1
InChIKeyWZLJONSEMKPUKL-LWCVALJOSA-N
MW400.52 g/mol
LogP2.83
Rot. Bonds6

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

[2-[(2-methylphenyl)methylamino]-2-oxoethyl] (3S)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 11929815) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is [2-[(2-methylphenyl)methylamino]-2-oxoethyl] (3S)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylphenyl)methylamino]-2-oxoethyl] (3S)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID11929815
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name[2-[(2-methylphenyl)methylamino]-2-oxoethyl] (3S)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccccc1CNC(=O)COC(=O)[C@H]1CC(=O)N([C@@H]2CCC[C@H](C)[C@@H]2C)C1
InChIInChI=1S/C23H32N2O4/c1-15-8-6-10-20(17(15)3)25-13-19(11-22(25)27)23(28)29-14-21(26)24-12-18-9-5-4-7-16(18)2/h4-5,7,9,15,17,19-20H,6,8,10-14H2,1-3H3,(H,24,26)/t15-,17-,19-,20+/m0/s1
InChIKeyWZLJONSEMKPUKL-LWCVALJOSA-N
XLogP2.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] (3R)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928914
[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-benzamido-2-oxoethyl) (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928778
[2-(methylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927869
[2-(cyclopropylamino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928960
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11929842
[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
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3R)-1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927762
[2-(methylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928747
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11927751

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] (3S)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] (3S)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate (CID 11929815) is [2-[(2-methylphenyl)methylamino]-2-oxoethyl] (3S)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] (3S)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] (3S)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate is Cc1ccccc1CNC(=O)COC(=O)[C@H]1CC(=O)N([C@@H]2CCC[C@H](C)[C@@H]2C)C1.
What is the InChIKey of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] (3S)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is WZLJONSEMKPUKL-LWCVALJOSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-15-8-6-10-20(17(15)3)25-13-19(11-22(25)27)23(28)29-14-21(26)24-12-18-9-5-4-7-16(18)2/h4-5,7,9,15,17,19-20H,6,8,10-14H2,1-3H3,(H,24,26)/t15-,17-,19-,20+/m0/s1.
What are the key properties of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] (3S)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate?
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] (3S)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] (3S)-1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 11929815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).