tert-butyl (2S)-3-[(4-acetyloxyphenyl)methoxy]-2-benzyl-5-oxo-2H-pyrrole-1-carboxylate

C25H27NO6 — CID 137492075

IUPACtert-butyl (2S)-3-[(4-acetyloxyphenyl)methoxy]-2-benzyl-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC(=O)Oc1ccc(COC2=CC(=O)N(C(=O)OC(C)(C)C)[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C25H27NO6/c1-17(27)31-20-12-10-19(11-13-20)16-30-22-15-23(28)26(24(29)32-25(2,3)4)21(22)14-18-8-6-5-7-9-18/h5-13,15,21H,14,16H2,1-4H3/t21-/m0/s1
InChIKeySLZCZZNEDPCXKX-NRFANRHFSA-N
MW437.49 g/mol
LogP4.40
Rot. Bonds6

About tert-butyl (2S)-3-[(4-acetyloxyphenyl)methoxy]-2-benzyl-5-oxo-2H-pyrrole-1-carboxylate

tert-butyl (2S)-3-[(4-acetyloxyphenyl)methoxy]-2-benzyl-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 137492075) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is tert-butyl (2S)-3-[(4-acetyloxyphenyl)methoxy]-2-benzyl-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[(4-acetyloxyphenyl)methoxy]-2-benzyl-5-oxo-2H-pyrrole-1-carboxylate
PubChem CID137492075
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Nametert-butyl (2S)-3-[(4-acetyloxyphenyl)methoxy]-2-benzyl-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC(=O)Oc1ccc(COC2=CC(=O)N(C(=O)OC(C)(C)C)[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C25H27NO6/c1-17(27)31-20-12-10-19(11-13-20)16-30-22-15-23(28)26(24(29)32-25(2,3)4)21(22)14-18-8-6-5-7-9-18/h5-13,15,21H,14,16H2,1-4H3/t21-/m0/s1
InChIKeySLZCZZNEDPCXKX-NRFANRHFSA-N
XLogP4.40
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-3-[(4-acetyloxyphenyl)methoxy]-2-benzyl-5-oxo-2H-pyrrole-1-carboxylate 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-(naphthalen-1-ylmethoxy)-5-oxo-2H-pyrrole-1-carboxylate
CID 137492019
tert-butyl 5-oxo-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 175668395
1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-5-oxo-2-[(4-phenylmethoxyphenyl)methyl]-2H-pyrrole-1,4-dicarboxylate
CID 54735971
tert-butyl N-[(2S)-1-[(2S)-2-benzyl-3-ethoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 23656533
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
tert-butyl (4S,5S)-4-benzyl-5-(hydroxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 139809811
2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate
CID 126970546
tert-butyl 2-hydroxy-3,5-dimethyl-4-(2-methyl-4-phenylmethoxyphenyl)-6-oxo-2H-pyrimidine-1-carboxylate
CID 137393717
tert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate
CID 155538449
4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
CID 10806707
tert-butyl 2-(2-methyl-4-phenylmethoxyphenyl)acetate
CID 70856270
tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 169114013

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[(4-acetyloxyphenyl)methoxy]-2-benzyl-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-3-[(4-acetyloxyphenyl)methoxy]-2-benzyl-5-oxo-2H-pyrrole-1-carboxylate (CID 137492075) is tert-butyl (2S)-3-[(4-acetyloxyphenyl)methoxy]-2-benzyl-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-3-[(4-acetyloxyphenyl)methoxy]-2-benzyl-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-3-[(4-acetyloxyphenyl)methoxy]-2-benzyl-5-oxo-2H-pyrrole-1-carboxylate is CC(=O)Oc1ccc(COC2=CC(=O)N(C(=O)OC(C)(C)C)[C@H]2Cc2ccccc2)cc1.
What is the InChIKey of tert-butyl (2S)-3-[(4-acetyloxyphenyl)methoxy]-2-benzyl-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is SLZCZZNEDPCXKX-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27NO6/c1-17(27)31-20-12-10-19(11-13-20)16-30-22-15-23(28)26(24(29)32-25(2,3)4)21(22)14-18-8-6-5-7-9-18/h5-13,15,21H,14,16H2,1-4H3/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[(4-acetyloxyphenyl)methoxy]-2-benzyl-5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl (2S)-3-[(4-acetyloxyphenyl)methoxy]-2-benzyl-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 437.49 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[(4-acetyloxyphenyl)methoxy]-2-benzyl-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 137492075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).