[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C24H28N2O4 — CID 7871376

IUPAC[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C24H28N2O4/c1-4-17(3)18-7-9-20(10-8-18)25-22(27)15-30-24(29)19-13-23(28)26(14-19)21-11-5-16(2)6-12-21/h5-12,17,19H,4,13-15H2,1-3H3,(H,25,27)/t17-,19-/m0/s1
InChIKeyRCYZDXVTOQYSPO-HKUYNNGSSA-N
MW408.50 g/mol
LogP4.04
Rot. Bonds7

About [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7871376) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7871376
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C24H28N2O4/c1-4-17(3)18-7-9-20(10-8-18)25-22(27)15-30-24(29)19-13-23(28)26(14-19)21-11-5-16(2)6-12-21/h5-12,17,19H,4,13-15H2,1-3H3,(H,25,27)/t17-,19-/m0/s1
InChIKeyRCYZDXVTOQYSPO-HKUYNNGSSA-N
XLogP4.04
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 ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 15998965
[2-(4-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 126155499
[2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 35989460
[2-(4-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3879939
[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7501170
[2-(4-chloroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803318
[2-(4-methylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411514
[2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 124580233
[2-(3,4-dimethylanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871344
[2-oxo-2-(pentan-3-ylamino)ethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871259
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524447
[2-(3,5-dichloroanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 126131197

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7871376) is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is CC[C@H](C)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1.
What is the InChIKey of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is RCYZDXVTOQYSPO-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-4-17(3)18-7-9-20(10-8-18)25-22(27)15-30-24(29)19-13-23(28)26(14-19)21-11-5-16(2)6-12-21/h5-12,17,19H,4,13-15H2,1-3H3,(H,25,27)/t17-,19-/m0/s1.
What are the key properties of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7871376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).