ditert-butyl 1-cyclohexyl-2-hydroxy-5-oxo-2-phenylpyrrole-3,4-dicarboxylate

C26H35NO6 — CID 134853644

IUPACditert-butyl 1-cyclohexyl-2-hydroxy-5-oxo-2-phenylpyrrole-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)C1=C(C(=O)OC(C)(C)C)C(O)(c2ccccc2)N(C2CCCCC2)C1=O
InChIInChI=1S/C26H35NO6/c1-24(2,3)32-22(29)19-20(23(30)33-25(4,5)6)26(31,17-13-9-7-10-14-17)27(21(19)28)18-15-11-8-12-16-18/h7,9-10,13-14,18,31H,8,11-12,15-16H2,1-6H3
InChIKeyJQJNQCJLVKMMSZ-UHFFFAOYSA-N
MW457.57 g/mol
LogP3.99
Rot. Bonds4

About ditert-butyl 1-cyclohexyl-2-hydroxy-5-oxo-2-phenylpyrrole-3,4-dicarboxylate

ditert-butyl 1-cyclohexyl-2-hydroxy-5-oxo-2-phenylpyrrole-3,4-dicarboxylate (PubChem CID 134853644) has the molecular formula C26H35NO6 and a molecular weight of 457.57 g/mol. Its IUPAC name is ditert-butyl 1-cyclohexyl-2-hydroxy-5-oxo-2-phenylpyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 1-cyclohexyl-2-hydroxy-5-oxo-2-phenylpyrrole-3,4-dicarboxylate
PubChem CID134853644
Molecular FormulaC26H35NO6
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Nameditert-butyl 1-cyclohexyl-2-hydroxy-5-oxo-2-phenylpyrrole-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)C1=C(C(=O)OC(C)(C)C)C(O)(c2ccccc2)N(C2CCCCC2)C1=O
InChIInChI=1S/C26H35NO6/c1-24(2,3)32-22(29)19-20(23(30)33-25(4,5)6)26(31,17-13-9-7-10-14-17)27(21(19)28)18-15-11-8-12-16-18/h7,9-10,13-14,18,31H,8,11-12,15-16H2,1-6H3
InChIKeyJQJNQCJLVKMMSZ-UHFFFAOYSA-N
XLogP3.99
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-hydroxy-1-[hydroxy(phenyl)methyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 54733847
6-(3-benzoyl-4-hydroxy-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl)hexanoic acid
CID 5310646
3-{(3E)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-2-phenylpyrrolidin-1-yl}propanoic acid
CID 5766373
6-[4-[Hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid
CID 2881690
Benzyl 1-benzyl-2-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate
CID 12000454
Dimethyl 1-cyclohexyl-2-hydroxy-5-oxo-2-phenylpyrrole-3,4-dicarboxylate
CID 101859308
Methyl 1-cyclohexyl-2-hydroxy-2-methyl-4-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 134853343
diethyl (Z)-2-(cyclohexylcarbamoyl)-3-[diethylamino(phenyl)methyl]but-2-enedioate
CID 135004025
tert-butyl (2S)-2-[(E,1S)-1-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]but-2-enyl]hept-6-enoate
CID 138981177
3-(3-benzoyl-4-hydroxy-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl)propanoic acid
CID 16397400
3-(((Benzyloxy)carbonyl)(methyl)amino)-3-phenylpropanoic acid
CID 15279697
N-Benzyl-4-(3,6-dihydro-4-hydroxy-6-oxo-2-phenyl-2H-pyran-2-yl)-N-methylbutyramide
CID 54721634

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 1-cyclohexyl-2-hydroxy-5-oxo-2-phenylpyrrole-3,4-dicarboxylate?
The IUPAC name of ditert-butyl 1-cyclohexyl-2-hydroxy-5-oxo-2-phenylpyrrole-3,4-dicarboxylate (CID 134853644) is ditert-butyl 1-cyclohexyl-2-hydroxy-5-oxo-2-phenylpyrrole-3,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 1-cyclohexyl-2-hydroxy-5-oxo-2-phenylpyrrole-3,4-dicarboxylate?
The canonical SMILES for ditert-butyl 1-cyclohexyl-2-hydroxy-5-oxo-2-phenylpyrrole-3,4-dicarboxylate is CC(C)(C)OC(=O)C1=C(C(=O)OC(C)(C)C)C(O)(c2ccccc2)N(C2CCCCC2)C1=O.
What is the InChIKey of ditert-butyl 1-cyclohexyl-2-hydroxy-5-oxo-2-phenylpyrrole-3,4-dicarboxylate?
The InChIKey is JQJNQCJLVKMMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO6/c1-24(2,3)32-22(29)19-20(23(30)33-25(4,5)6)26(31,17-13-9-7-10-14-17)27(21(19)28)18-15-11-8-12-16-18/h7,9-10,13-14,18,31H,8,11-12,15-16H2,1-6H3.
What are the key properties of ditert-butyl 1-cyclohexyl-2-hydroxy-5-oxo-2-phenylpyrrole-3,4-dicarboxylate?
ditert-butyl 1-cyclohexyl-2-hydroxy-5-oxo-2-phenylpyrrole-3,4-dicarboxylate has a molecular weight of 457.57 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 1-cyclohexyl-2-hydroxy-5-oxo-2-phenylpyrrole-3,4-dicarboxylate is sourced from PubChem (CID 134853644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).