2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate

C17H21NO6 — CID 154730420

IUPAC2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
SMILESCOC(=O)c1cc2c(cc1C(=O)OC)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H21NO6/c1-17(2,3)24-16(21)18-8-10-6-12(14(19)22-4)13(15(20)23-5)7-11(10)9-18/h6-7H,8-9H2,1-5H3
InChIKeyGPQIJDBQFBPAPV-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.51
Rot. Bonds2

About 2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate

2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate (PubChem CID 154730420) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
PubChem CID154730420
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
SMILESCOC(=O)c1cc2c(cc1C(=O)OC)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H21NO6/c1-17(2,3)24-16(21)18-8-10-6-12(14(19)22-4)13(15(20)23-5)7-11(10)9-18/h6-7H,8-9H2,1-5H3
InChIKeyGPQIJDBQFBPAPV-UHFFFAOYSA-N
XLogP2.51
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
CID 152598881
6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate
CID 170992602
tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 6-fluoro-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
CID 163517935
6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate
CID 71433196
8-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 25174347
tert-butyl 5-methoxy-6-(piperidine-1-carbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 177238824
2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 118798471
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079
5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid
CID 82379362
tert-butyl 5-fluoro-6-isocyano-1,3-dihydroisoindole-2-carboxylate
CID 123535754
tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 153322492

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate?
The IUPAC name of 2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate (CID 154730420) is 2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate.
What is the SMILES notation for 2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate?
The canonical SMILES for 2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate is COC(=O)c1cc2c(cc1C(=O)OC)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate?
The InChIKey is GPQIJDBQFBPAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-17(2,3)24-16(21)18-8-10-6-12(14(19)22-4)13(15(20)23-5)7-11(10)9-18/h6-7H,8-9H2,1-5H3.
What are the key properties of 2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate?
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate has a molecular weight of 335.36 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate is sourced from PubChem (CID 154730420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).