1-O-tert-butyl 5-O,6-O-dimethyl 4,5,6,7-tetrahydro-2H-isoindole-1,5,6-tricarboxylate

C17H23NO6 — CID 11186758

IUPAC1-O-tert-butyl 5-O,6-O-dimethyl 4,5,6,7-tetrahydro-2H-isoindole-1,5,6-tricarboxylate
SMILESCOC(=O)C1Cc2c[nH]c(C(=O)OC(C)(C)C)c2CC1C(=O)OC
InChIInChI=1S/C17H23NO6/c1-17(2,3)24-16(21)13-10-7-12(15(20)23-5)11(14(19)22-4)6-9(10)8-18-13/h8,11-12,18H,6-7H2,1-5H3
InChIKeyUFPXAWLUUWMFAE-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.65
Rot. Bonds3

About 1-O-tert-butyl 5-O,6-O-dimethyl 4,5,6,7-tetrahydro-2H-isoindole-1,5,6-tricarboxylate

1-O-tert-butyl 5-O,6-O-dimethyl 4,5,6,7-tetrahydro-2H-isoindole-1,5,6-tricarboxylate (PubChem CID 11186758) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O,6-O-dimethyl 4,5,6,7-tetrahydro-2H-isoindole-1,5,6-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O,6-O-dimethyl 4,5,6,7-tetrahydro-2H-isoindole-1,5,6-tricarboxylate
PubChem CID11186758
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name1-O-tert-butyl 5-O,6-O-dimethyl 4,5,6,7-tetrahydro-2H-isoindole-1,5,6-tricarboxylate
SMILESCOC(=O)C1Cc2c[nH]c(C(=O)OC(C)(C)C)c2CC1C(=O)OC
InChIInChI=1S/C17H23NO6/c1-17(2,3)24-16(21)13-10-7-12(15(20)23-5)11(14(19)22-4)6-9(10)8-18-13/h8,11-12,18H,6-7H2,1-5H3
InChIKeyUFPXAWLUUWMFAE-UHFFFAOYSA-N
XLogP1.65
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O,6-O-dimethyl 4,5,6,7-tetrahydro-2H-isoindole-1,5,6-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O,6-O-dimethyl 4,5,6,7-tetrahydro-2H-isoindole-1,5,6-tricarboxylate (CID 11186758) is 1-O-tert-butyl 5-O,6-O-dimethyl 4,5,6,7-tetrahydro-2H-isoindole-1,5,6-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O,6-O-dimethyl 4,5,6,7-tetrahydro-2H-isoindole-1,5,6-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O,6-O-dimethyl 4,5,6,7-tetrahydro-2H-isoindole-1,5,6-tricarboxylate is COC(=O)C1Cc2c[nH]c(C(=O)OC(C)(C)C)c2CC1C(=O)OC.
What is the InChIKey of 1-O-tert-butyl 5-O,6-O-dimethyl 4,5,6,7-tetrahydro-2H-isoindole-1,5,6-tricarboxylate?
The InChIKey is UFPXAWLUUWMFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-17(2,3)24-16(21)13-10-7-12(15(20)23-5)11(14(19)22-4)6-9(10)8-18-13/h8,11-12,18H,6-7H2,1-5H3.
What are the key properties of 1-O-tert-butyl 5-O,6-O-dimethyl 4,5,6,7-tetrahydro-2H-isoindole-1,5,6-tricarboxylate?
1-O-tert-butyl 5-O,6-O-dimethyl 4,5,6,7-tetrahydro-2H-isoindole-1,5,6-tricarboxylate has a molecular weight of 337.37 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O,6-O-dimethyl 4,5,6,7-tetrahydro-2H-isoindole-1,5,6-tricarboxylate is sourced from PubChem (CID 11186758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).