1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-5-oxo-2-[(4-phenylmethoxyphenyl)methyl]-2H-pyrrole-1,4-dicarboxylate

C26H29NO7 — CID 54735971

IUPAC1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-5-oxo-2-[(4-phenylmethoxyphenyl)methyl]-2H-pyrrole-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(O)[C@H](Cc2ccc(OCc3ccccc3)cc2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C26H29NO7/c1-5-32-24(30)21-22(28)20(27(23(21)29)25(31)34-26(2,3)4)15-17-11-13-19(14-12-17)33-16-18-9-7-6-8-10-18/h6-14,20,28H,5,15-16H2,1-4H3/t20-/m0/s1
InChIKeyQJSQXTWNWLZWTR-FQEVSTJZSA-N
MW467.52 g/mol
LogP4.33
Rot. Bonds7

About 1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-5-oxo-2-[(4-phenylmethoxyphenyl)methyl]-2H-pyrrole-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-5-oxo-2-[(4-phenylmethoxyphenyl)methyl]-2H-pyrrole-1,4-dicarboxylate (PubChem CID 54735971) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-5-oxo-2-[(4-phenylmethoxyphenyl)methyl]-2H-pyrrole-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-5-oxo-2-[(4-phenylmethoxyphenyl)methyl]-2H-pyrrole-1,4-dicarboxylate
PubChem CID54735971
Molecular FormulaC26H29NO7
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC Name1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-5-oxo-2-[(4-phenylmethoxyphenyl)methyl]-2H-pyrrole-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(O)[C@H](Cc2ccc(OCc3ccccc3)cc2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C26H29NO7/c1-5-32-24(30)21-22(28)20(27(23(21)29)25(31)34-26(2,3)4)15-17-11-13-19(14-12-17)33-16-18-9-7-6-8-10-18/h6-14,20,28H,5,15-16H2,1-4H3/t20-/m0/s1
InChIKeyQJSQXTWNWLZWTR-FQEVSTJZSA-N
XLogP4.33
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-5-oxo-2-[(4-phenylmethoxyphenyl)methyl]-2H-pyrrole-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate
CID 155538449
tert-butyl 5-oxo-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 175668395
tert-butyl (2S)-3-[(4-acetyloxyphenyl)methoxy]-2-benzyl-5-oxo-2H-pyrrole-1-carboxylate
CID 137492075
ethyl (2S)-2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-5-oxo-2H-pyrrole-4-carboxylate
CID 54680389
tert-butyl 5-benzyl-3-(2-ethoxy-1-fluoro-2-oxoethyl)-2,4-dioxoimidazolidine-1-carboxylate
CID 102237352
1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1,4-dicarboxylate
CID 102051304
tert-butyl 2-hydroxy-3,5-dimethyl-4-(2-methyl-4-phenylmethoxyphenyl)-6-oxo-2H-pyrimidine-1-carboxylate
CID 137393717
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
3-O-tert-butyl 5-O-ethyl (4S,5R)-2,2-dimethyl-4-(4-phenylmethoxyphenyl)-1,3-oxazolidine-3,5-dicarboxylate
CID 11102496
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 10948010
tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 131964031
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-(4-phenylmethoxyphenyl)-2H-pyrrole-1-carboxylate
CID 57160145

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-5-oxo-2-[(4-phenylmethoxyphenyl)methyl]-2H-pyrrole-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-5-oxo-2-[(4-phenylmethoxyphenyl)methyl]-2H-pyrrole-1,4-dicarboxylate (CID 54735971) is 1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-5-oxo-2-[(4-phenylmethoxyphenyl)methyl]-2H-pyrrole-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-5-oxo-2-[(4-phenylmethoxyphenyl)methyl]-2H-pyrrole-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-5-oxo-2-[(4-phenylmethoxyphenyl)methyl]-2H-pyrrole-1,4-dicarboxylate is CCOC(=O)C1=C(O)[C@H](Cc2ccc(OCc3ccccc3)cc2)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-5-oxo-2-[(4-phenylmethoxyphenyl)methyl]-2H-pyrrole-1,4-dicarboxylate?
The InChIKey is QJSQXTWNWLZWTR-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29NO7/c1-5-32-24(30)21-22(28)20(27(23(21)29)25(31)34-26(2,3)4)15-17-11-13-19(14-12-17)33-16-18-9-7-6-8-10-18/h6-14,20,28H,5,15-16H2,1-4H3/t20-/m0/s1.
What are the key properties of 1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-5-oxo-2-[(4-phenylmethoxyphenyl)methyl]-2H-pyrrole-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-5-oxo-2-[(4-phenylmethoxyphenyl)methyl]-2H-pyrrole-1,4-dicarboxylate has a molecular weight of 467.52 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-5-oxo-2-[(4-phenylmethoxyphenyl)methyl]-2H-pyrrole-1,4-dicarboxylate is sourced from PubChem (CID 54735971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).