benzyl 5-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-formyl-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate

C27H33NO6 — CID 129203465

IUPACbenzyl 5-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-formyl-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1C=O)CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C27H33NO6/c1-7-32-25(30)24(34-27(4,5)6)23-18(3)21-14-28(13-20(21)17(2)22(23)15-29)26(31)33-16-19-11-9-8-10-12-19/h8-12,15,24H,7,13-14,16H2,1-6H3/t24-/m0/s1
InChIKeyDQJYGMDFGBUUBV-DEOSSOPVSA-N
MW467.56 g/mol
LogP5.19
Rot. Bonds7

About benzyl 5-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-formyl-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate

benzyl 5-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-formyl-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 129203465) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is benzyl 5-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-formyl-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-formyl-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate
PubChem CID129203465
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Namebenzyl 5-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-formyl-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1C=O)CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C27H33NO6/c1-7-32-25(30)24(34-27(4,5)6)23-18(3)21-14-28(13-20(21)17(2)22(23)15-29)26(31)33-16-19-11-9-8-10-12-19/h8-12,15,24H,7,13-14,16H2,1-6H3/t24-/m0/s1
InChIKeyDQJYGMDFGBUUBV-DEOSSOPVSA-N
XLogP5.19
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.56
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 5-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-formyl-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

benzyl 5-benzyl-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate
CID 129203379
benzyl 6-formyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 129187791
benzyl 3-ethyl-4-formyl-2,5-dihydropyrrole-1-carboxylate
CID 168875423
benzyl 3-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]azetidine-1-carboxylate
CID 177342463
benzyl 3-ethoxy-3-methylazetidine-1-carboxylate
CID 130804628
benzyl piperidine-1-carboxylate
CID 158057698
5-O-benzyl 3-O-ethyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate
CID 59379596
benzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 170885033
2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135374988
benzyl 3-amino-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate
CID 90202541
benzyl (3R)-3-methyl-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 68861927
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-formyl-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of benzyl 5-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-formyl-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate (CID 129203465) is benzyl 5-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-formyl-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for benzyl 5-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-formyl-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for benzyl 5-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-formyl-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1C=O)CN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 5-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-formyl-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is DQJYGMDFGBUUBV-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33NO6/c1-7-32-25(30)24(34-27(4,5)6)23-18(3)21-14-28(13-20(21)17(2)22(23)15-29)26(31)33-16-19-11-9-8-10-12-19/h8-12,15,24H,7,13-14,16H2,1-6H3/t24-/m0/s1.
What are the key properties of benzyl 5-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-formyl-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate?
benzyl 5-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-formyl-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 467.56 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-formyl-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 129203465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).