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

C21H28N2O6 — CID 8953295

IUPAC[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)cc1OC
InChIInChI=1S/C21H28N2O6/c1-13(20(25)22-15-8-9-17(27-2)18(11-15)28-3)29-21(26)14-10-19(24)23(12-14)16-6-4-5-7-16/h8-9,11,13-14,16H,4-7,10,12H2,1-3H3,(H,22,25)/t13-,14-/m0/s1
InChIKeyXAHVNWSOSDFRSA-KBPBESRZSA-N
MW404.46 g/mol
LogP2.37
Rot. Bonds7

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

[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 8953295) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
PubChem CID8953295
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)cc1OC
InChIInChI=1S/C21H28N2O6/c1-13(20(25)22-15-8-9-17(27-2)18(11-15)28-3)29-21(26)14-10-19(24)23(12-14)16-6-4-5-7-16/h8-9,11,13-14,16H,4-7,10,12H2,1-3H3,(H,22,25)/t13-,14-/m0/s1
InChIKeyXAHVNWSOSDFRSA-KBPBESRZSA-N
XLogP2.37
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 26747601
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953129
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953122
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953115
(3R)-1-cyclopentyl-N-[3-[[(2S)-2-methoxypropanoyl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 95089235
[(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
[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953190
N-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 90567907
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 71904834
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 97066646
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953350

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate (CID 8953295) is [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate is COc1ccc(NC(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)cc1OC.
What is the InChIKey of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is XAHVNWSOSDFRSA-KBPBESRZSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-13(20(25)22-15-8-9-17(27-2)18(11-15)28-3)29-21(26)14-10-19(24)23(12-14)16-6-4-5-7-16/h8-9,11,13-14,16H,4-7,10,12H2,1-3H3,(H,22,25)/t13-,14-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 404.46 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8953295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).