tert-butyl (5Z)-5-[1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxopyrrolidin-3-ylidene]-5-phenylpentanoate

C29H37NO4 — CID 165372483

IUPACtert-butyl (5Z)-5-[1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxopyrrolidin-3-ylidene]-5-phenylpentanoate
SMILESCOc1ccc(CN2C(=O)/C(=C(/CCCC(=O)OC(C)(C)C)c3ccccc3)CC2(C)C)cc1
InChIInChI=1S/C29H37NO4/c1-28(2,3)34-26(31)14-10-13-24(22-11-8-7-9-12-22)25-19-29(4,5)30(27(25)32)20-21-15-17-23(33-6)18-16-21/h7-9,11-12,15-18H,10,13-14,19-20H2,1-6H3/b25-24-
InChIKeyQHDUNCGOTQPWQK-IZHYLOQSSA-N
MW463.62 g/mol
LogP6.17
Rot. Bonds8

About tert-butyl (5Z)-5-[1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxopyrrolidin-3-ylidene]-5-phenylpentanoate

tert-butyl (5Z)-5-[1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxopyrrolidin-3-ylidene]-5-phenylpentanoate (PubChem CID 165372483) has the molecular formula C29H37NO4 and a molecular weight of 463.62 g/mol. Its IUPAC name is tert-butyl (5Z)-5-[1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxopyrrolidin-3-ylidene]-5-phenylpentanoate.

Molecular Properties

Compound Nametert-butyl (5Z)-5-[1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxopyrrolidin-3-ylidene]-5-phenylpentanoate
PubChem CID165372483
Molecular FormulaC29H37NO4
Molecular Weight463.62 g/mol
Exact Mass463.27
IUPAC Nametert-butyl (5Z)-5-[1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxopyrrolidin-3-ylidene]-5-phenylpentanoate
SMILESCOc1ccc(CN2C(=O)/C(=C(/CCCC(=O)OC(C)(C)C)c3ccccc3)CC2(C)C)cc1
InChIInChI=1S/C29H37NO4/c1-28(2,3)34-26(31)14-10-13-24(22-11-8-7-9-12-22)25-19-29(4,5)30(27(25)32)20-21-15-17-23(33-6)18-16-21/h7-9,11-12,15-18H,10,13-14,19-20H2,1-6H3/b25-24-
InChIKeyQHDUNCGOTQPWQK-IZHYLOQSSA-N
XLogP6.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (5Z)-5-[1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxopyrrolidin-3-ylidene]-5-phenylpentanoate with MolForge

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Related Compounds

tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
ethyl (2R)-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2-(phenylmethoxymethyl)azetidine-2-carboxylate
CID 102197100
tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10827429
tert-butyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(4-methoxyphenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4-diazepan-1-yl]acetate
CID 58599817
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate
CID 21054708
1-benzyl-3-methoxyimino-5,5-dimethylpyrrolidin-2-one
CID 173032997
methyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate
CID 102387644
tert-butyl 2-[1,1-dioxo-5-[(4-phenylphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]acetate
CID 54373566
tert-butyl 3-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]propanoate
CID 56799349
tert-butyl 6-[(4-methoxyphenyl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172639817

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5Z)-5-[1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxopyrrolidin-3-ylidene]-5-phenylpentanoate?
The IUPAC name of tert-butyl (5Z)-5-[1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxopyrrolidin-3-ylidene]-5-phenylpentanoate (CID 165372483) is tert-butyl (5Z)-5-[1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxopyrrolidin-3-ylidene]-5-phenylpentanoate.
What is the SMILES notation for tert-butyl (5Z)-5-[1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxopyrrolidin-3-ylidene]-5-phenylpentanoate?
The canonical SMILES for tert-butyl (5Z)-5-[1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxopyrrolidin-3-ylidene]-5-phenylpentanoate is COc1ccc(CN2C(=O)/C(=C(/CCCC(=O)OC(C)(C)C)c3ccccc3)CC2(C)C)cc1.
What is the InChIKey of tert-butyl (5Z)-5-[1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxopyrrolidin-3-ylidene]-5-phenylpentanoate?
The InChIKey is QHDUNCGOTQPWQK-IZHYLOQSSA-N. The full InChI is InChI=1S/C29H37NO4/c1-28(2,3)34-26(31)14-10-13-24(22-11-8-7-9-12-22)25-19-29(4,5)30(27(25)32)20-21-15-17-23(33-6)18-16-21/h7-9,11-12,15-18H,10,13-14,19-20H2,1-6H3/b25-24-.
What are the key properties of tert-butyl (5Z)-5-[1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxopyrrolidin-3-ylidene]-5-phenylpentanoate?
tert-butyl (5Z)-5-[1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxopyrrolidin-3-ylidene]-5-phenylpentanoate has a molecular weight of 463.62 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5Z)-5-[1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxopyrrolidin-3-ylidene]-5-phenylpentanoate is sourced from PubChem (CID 165372483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).