[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate

C21H28N2O4 — CID 8953122

IUPAC[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)c(C)c1
InChIInChI=1S/C21H28N2O4/c1-13-8-9-18(14(2)10-13)22-20(25)15(3)27-21(26)16-11-19(24)23(12-16)17-6-4-5-7-17/h8-10,15-17H,4-7,11-12H2,1-3H3,(H,22,25)/t15-,16-/m0/s1
InChIKeyOGPIFEOSVDYSLK-HOTGVXAUSA-N
MW372.47 g/mol
LogP2.96
Rot. Bonds5

About [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 8953122) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
PubChem CID8953122
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)c(C)c1
InChIInChI=1S/C21H28N2O4/c1-13-8-9-18(14(2)10-13)22-20(25)15(3)27-21(26)16-11-19(24)23(12-16)17-6-4-5-7-17/h8-10,15-17H,4-7,11-12H2,1-3H3,(H,22,25)/t15-,16-/m0/s1
InChIKeyOGPIFEOSVDYSLK-HOTGVXAUSA-N
XLogP2.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953115
[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953190
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953295
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate
CID 1095965
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953129
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 27359764
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] cyclohex-3-ene-1-carboxylate
CID 46624682
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953439
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 9060830
1-O-tert-butyl 4-O-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8998710
N-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184794
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8956449

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate (CID 8953122) is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate is Cc1ccc(NC(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)c(C)c1.
What is the InChIKey of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is OGPIFEOSVDYSLK-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-13-8-9-18(14(2)10-13)22-20(25)15(3)27-21(26)16-11-19(24)23(12-16)17-6-4-5-7-17/h8-10,15-17H,4-7,11-12H2,1-3H3,(H,22,25)/t15-,16-/m0/s1.
What are the key properties of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8953122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).