[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate

C24H28N2O4 — CID 40842729

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C24H28N2O4/c1-16(2)20-11-7-8-17(3)23(20)25-21(27)15-30-24(29)19-12-22(28)26(14-19)13-18-9-5-4-6-10-18/h4-11,16,19H,12-15H2,1-3H3,(H,25,27)/t19-/m0/s1
InChIKeyUQUNDCRPFXCJAE-IBGZPJMESA-N
MW408.50 g/mol
LogP3.65
Rot. Bonds7

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 40842729) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID40842729
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C24H28N2O4/c1-16(2)20-11-7-8-17(3)23(20)25-21(27)15-30-24(29)19-12-22(28)26(14-19)13-18-9-5-4-6-10-18/h4-11,16,19H,12-15H2,1-3H3,(H,25,27)/t19-/m0/s1
InChIKeyUQUNDCRPFXCJAE-IBGZPJMESA-N
XLogP3.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7553865
1-benzyl-N-[2,6-di(propan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 18079780
[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3404466
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3507557
[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 23876782
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 9067828
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3404545
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 23882993
[2-(4-ethoxyanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 7729169
N-(2-methyl-6-propan-2-ylphenyl)-5-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 113185332
[2-(4-butylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 7729167
[2-(4-iodoanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 2397418

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 40842729) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate is Cc1cccc(C(C)C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is UQUNDCRPFXCJAE-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28N2O4/c1-16(2)20-11-7-8-17(3)23(20)25-21(27)15-30-24(29)19-12-22(28)26(14-19)13-18-9-5-4-6-10-18/h4-11,16,19H,12-15H2,1-3H3,(H,25,27)/t19-/m0/s1.
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 40842729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).