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

C33H39NO5 — CID 129203379

IUPACbenzyl 5-benzyl-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1Cc1ccccc1)CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C33H39NO5/c1-7-37-31(35)30(39-33(4,5)6)29-23(3)28-20-34(32(36)38-21-25-16-12-9-13-17-25)19-27(28)22(2)26(29)18-24-14-10-8-11-15-24/h8-17,30H,7,18-21H2,1-6H3/t30-/m0/s1
InChIKeyQBAOBHSTSHNKFP-PMERELPUSA-N
MW529.68 g/mol
LogP6.97
Rot. Bonds8

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

benzyl 5-benzyl-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 129203379) has the molecular formula C33H39NO5 and a molecular weight of 529.68 g/mol. Its IUPAC name is benzyl 5-benzyl-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-benzyl-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate
PubChem CID129203379
Molecular FormulaC33H39NO5
Molecular Weight529.68 g/mol
Exact Mass529.28
IUPAC Namebenzyl 5-benzyl-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1Cc1ccccc1)CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C33H39NO5/c1-7-37-31(35)30(39-33(4,5)6)29-23(3)28-20-34(32(36)38-21-25-16-12-9-13-17-25)19-27(28)22(2)26(29)18-24-14-10-8-11-15-24/h8-17,30H,7,18-21H2,1-6H3/t30-/m0/s1
InChIKeyQBAOBHSTSHNKFP-PMERELPUSA-N
XLogP6.97
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
benzyl 3-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]azetidine-1-carboxylate
CID 177342463
5-O-benzyl 3-O-ethyl 2-amino-4,6-dihydrothieno[2,3-c]pyrrole-3,5-dicarboxylate
CID 59379596
benzyl 3-amino-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate
CID 90202541
benzyl 3-ethyl-4-formyl-2,5-dihydropyrrole-1-carboxylate
CID 168875423
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-ethoxy-3-methylazetidine-1-carboxylate
CID 130804628
3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343
benzyl 6-formyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 129187791
ethyl (2S)-2-(2-cyclohexyl-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 145321579
benzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 170885033
benzyl piperidine-1-carboxylate
CID 158057698

Frequently Asked Questions

What is the IUPAC name of benzyl 5-benzyl-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of 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) is benzyl 5-benzyl-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for benzyl 5-benzyl-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for benzyl 5-benzyl-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1Cc1ccccc1)CN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 5-benzyl-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is QBAOBHSTSHNKFP-PMERELPUSA-N. The full InChI is InChI=1S/C33H39NO5/c1-7-37-31(35)30(39-33(4,5)6)29-23(3)28-20-34(32(36)38-21-25-16-12-9-13-17-25)19-27(28)22(2)26(29)18-24-14-10-8-11-15-24/h8-17,30H,7,18-21H2,1-6H3/t30-/m0/s1.
What are the key properties of benzyl 5-benzyl-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate?
benzyl 5-benzyl-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 529.68 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-benzyl-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 129203379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).