tert-butyl 3-[(2S,3R,4R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-hydroxy-5-oxo-1,4-diphenylpyrrolidin-2-yl]indole-1-carboxylate

C34H34N2O6 — CID 102341026

IUPACtert-butyl 3-[(2S,3R,4R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-hydroxy-5-oxo-1,4-diphenylpyrrolidin-2-yl]indole-1-carboxylate
SMILESCCOC(=O)/C=C/[C@@H]1[C@@H](c2cn(C(=O)OC(C)(C)C)c3ccccc23)N(c2ccccc2)C(=O)[C@]1(O)c1ccccc1
InChIInChI=1S/C34H34N2O6/c1-5-41-29(37)21-20-27-30(26-22-35(32(39)42-33(2,3)4)28-19-13-12-18-25(26)28)36(24-16-10-7-11-17-24)31(38)34(27,40)23-14-8-6-9-15-23/h6-22,27,30,40H,5H2,1-4H3/b21-20+/t27-,30-,34+/m1/s1
InChIKeyXITZZJNVTUTUKL-KGOCXAMJSA-N
MW566.65 g/mol
LogP6.14
Rot. Bonds6

About tert-butyl 3-[(2S,3R,4R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-hydroxy-5-oxo-1,4-diphenylpyrrolidin-2-yl]indole-1-carboxylate

tert-butyl 3-[(2S,3R,4R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-hydroxy-5-oxo-1,4-diphenylpyrrolidin-2-yl]indole-1-carboxylate (PubChem CID 102341026) has the molecular formula C34H34N2O6 and a molecular weight of 566.65 g/mol. Its IUPAC name is tert-butyl 3-[(2S,3R,4R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-hydroxy-5-oxo-1,4-diphenylpyrrolidin-2-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2S,3R,4R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-hydroxy-5-oxo-1,4-diphenylpyrrolidin-2-yl]indole-1-carboxylate
PubChem CID102341026
Molecular FormulaC34H34N2O6
Molecular Weight566.65 g/mol
Exact Mass566.24
IUPAC Nametert-butyl 3-[(2S,3R,4R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-hydroxy-5-oxo-1,4-diphenylpyrrolidin-2-yl]indole-1-carboxylate
SMILESCCOC(=O)/C=C/[C@@H]1[C@@H](c2cn(C(=O)OC(C)(C)C)c3ccccc23)N(c2ccccc2)C(=O)[C@]1(O)c1ccccc1
InChIInChI=1S/C34H34N2O6/c1-5-41-29(37)21-20-27-30(26-22-35(32(39)42-33(2,3)4)28-19-13-12-18-25(26)28)36(24-16-10-7-11-17-24)31(38)34(27,40)23-14-8-6-9-15-23/h6-22,27,30,40H,5H2,1-4H3/b21-20+/t27-,30-,34+/m1/s1
InChIKeyXITZZJNVTUTUKL-KGOCXAMJSA-N
XLogP6.14
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(2S,3R,4R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-hydroxy-5-oxo-1,4-diphenylpyrrolidin-2-yl]indole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-5-oxo-1,2,4-triphenylpyrrolidin-3-yl]prop-2-enoate
CID 102341017
ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2,4-diphenylpyrrolidin-3-yl]prop-2-enoate
CID 102341028
tert-butyl 3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)indole-1-carboxylate
CID 165124460
tert-butyl 3-[(3R,4S)-1-benzyl-4-ethoxycarbonylpyrrolidin-3-yl]indole-1-carboxylate
CID 131726063
tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)indole-1-carboxylate
CID 138968343
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
tert-butyl 3-(5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl)indole-1-carboxylate
CID 25139429
tert-butyl (3aS,4S,6R,6aR)-6-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 56934615
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
trans-1-O'-benzyl 1-O-methyl (1S,2R)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]cyclopropane-1,1-dicarboxylate
CID 10575489
CID 163971727
CID 163971727

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S,3R,4R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-hydroxy-5-oxo-1,4-diphenylpyrrolidin-2-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2S,3R,4R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-hydroxy-5-oxo-1,4-diphenylpyrrolidin-2-yl]indole-1-carboxylate (CID 102341026) is tert-butyl 3-[(2S,3R,4R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-hydroxy-5-oxo-1,4-diphenylpyrrolidin-2-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2S,3R,4R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-hydroxy-5-oxo-1,4-diphenylpyrrolidin-2-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2S,3R,4R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-hydroxy-5-oxo-1,4-diphenylpyrrolidin-2-yl]indole-1-carboxylate is CCOC(=O)/C=C/[C@@H]1[C@@H](c2cn(C(=O)OC(C)(C)C)c3ccccc23)N(c2ccccc2)C(=O)[C@]1(O)c1ccccc1.
What is the InChIKey of tert-butyl 3-[(2S,3R,4R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-hydroxy-5-oxo-1,4-diphenylpyrrolidin-2-yl]indole-1-carboxylate?
The InChIKey is XITZZJNVTUTUKL-KGOCXAMJSA-N. The full InChI is InChI=1S/C34H34N2O6/c1-5-41-29(37)21-20-27-30(26-22-35(32(39)42-33(2,3)4)28-19-13-12-18-25(26)28)36(24-16-10-7-11-17-24)31(38)34(27,40)23-14-8-6-9-15-23/h6-22,27,30,40H,5H2,1-4H3/b21-20+/t27-,30-,34+/m1/s1.
What are the key properties of tert-butyl 3-[(2S,3R,4R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-hydroxy-5-oxo-1,4-diphenylpyrrolidin-2-yl]indole-1-carboxylate?
tert-butyl 3-[(2S,3R,4R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-hydroxy-5-oxo-1,4-diphenylpyrrolidin-2-yl]indole-1-carboxylate has a molecular weight of 566.65 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S,3R,4R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-hydroxy-5-oxo-1,4-diphenylpyrrolidin-2-yl]indole-1-carboxylate is sourced from PubChem (CID 102341026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).