diethyl (3R,4R)-3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate

C23H34N2O7S — CID 9498043

IUPACdiethyl (3R,4R)-3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate
SMILESCCCCCC[C@@H]1[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)NC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H34N2O7S/c1-5-8-9-10-11-18-19(25-33(29,30)17-14-12-16(4)13-15-17)20(26)24-23(18,21(27)31-6-2)22(28)32-7-3/h12-15,18-19,25H,5-11H2,1-4H3,(H,24,26)/t18-,19-/m1/s1
InChIKeySOTFOKJNYMYWFR-RTBURBONSA-N
MW482.60 g/mol
LogP2.22
Rot. Bonds12

About diethyl (3R,4R)-3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate

diethyl (3R,4R)-3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate (PubChem CID 9498043) has the molecular formula C23H34N2O7S and a molecular weight of 482.60 g/mol. Its IUPAC name is diethyl (3R,4R)-3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,4R)-3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate
PubChem CID9498043
Molecular FormulaC23H34N2O7S
Molecular Weight482.60 g/mol
Exact Mass482.21
IUPAC Namediethyl (3R,4R)-3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate
SMILESCCCCCC[C@@H]1[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)NC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H34N2O7S/c1-5-8-9-10-11-18-19(25-33(29,30)17-14-12-16(4)13-15-17)20(26)24-23(18,21(27)31-6-2)22(28)32-7-3/h12-15,18-19,25H,5-11H2,1-4H3,(H,24,26)/t18-,19-/m1/s1
InChIKeySOTFOKJNYMYWFR-RTBURBONSA-N
XLogP2.22
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3aS,9aS)-1-(4-methylphenyl)sulfonyl-5-oxo-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-2-carboxylate
CID 134145370
dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2,2-dicarboxylate
CID 102129989
2-Acetamido-2-ethoxycarbonyl-5-[(4-methylphenyl)sulfonylamino]pentanoate
CID 172880297
ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 18714210
Tos-Pyr-Phe-OEt
CID 18714221
methyl (4R,14Z)-9-cyclohexyl-2,2,8,11-tetraoxo-2lambda6-thia-3,7,10-triazatricyclo[14.2.2.14,7]henicosa-1(19),14,16(20),17-tetraene-6-carboxylate
CID 59906941
methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2lambda6-thia-3,7,10-triazatricyclo[14.3.1.14,7]henicosa-1(19),16(20),17-triene-6-carboxylate
CID 59907063
methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2lambda6-thia-3,7,10-triazatricyclo[14.2.2.14,7]henicosa-1(19),16(20),17-triene-6-carboxylate
CID 59907090
methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2lambda6-thia-3,7,10-triazatricyclo[12.2.2.14,7]nonadeca-1(17),14(18),15-triene-6-carboxylate
CID 59907145
ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 69977747
methyl (4R)-9-cyclohexyl-2,2,8,11-tetraoxo-2lambda6-thia-3,7,10-triazatricyclo[14.2.2.14,7]henicosa-1(19),14,16(20),17-tetraene-6-carboxylate
CID 90784287
Diethyl 3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate
CID 3633098

Frequently Asked Questions

What is the IUPAC name of diethyl (3R,4R)-3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl (3R,4R)-3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate (CID 9498043) is diethyl (3R,4R)-3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3R,4R)-3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl (3R,4R)-3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate is CCCCCC[C@@H]1[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)NC1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (3R,4R)-3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate?
The InChIKey is SOTFOKJNYMYWFR-RTBURBONSA-N. The full InChI is InChI=1S/C23H34N2O7S/c1-5-8-9-10-11-18-19(25-33(29,30)17-14-12-16(4)13-15-17)20(26)24-23(18,21(27)31-6-2)22(28)32-7-3/h12-15,18-19,25H,5-11H2,1-4H3,(H,24,26)/t18-,19-/m1/s1.
What are the key properties of diethyl (3R,4R)-3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate?
diethyl (3R,4R)-3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate has a molecular weight of 482.60 g/mol, XLogP of 2.22, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,4R)-3-hexyl-4-[(4-methylphenyl)sulfonylamino]-5-oxopyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 9498043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).