9-O-tert-butyl 3-O-methyl 1,2,3,4-tetrahydrocarbazole-3,9-dicarboxylate

C19H23NO4 — CID 12762685

IUPAC9-O-tert-butyl 3-O-methyl 1,2,3,4-tetrahydrocarbazole-3,9-dicarboxylate
SMILESCOC(=O)C1CCc2c(c3ccccc3n2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H23NO4/c1-19(2,3)24-18(22)20-15-8-6-5-7-13(15)14-11-12(17(21)23-4)9-10-16(14)20/h5-8,12H,9-11H2,1-4H3
InChIKeyRWGRXFWDSIGRBR-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.70
Rot. Bonds1

About 9-O-tert-butyl 3-O-methyl 1,2,3,4-tetrahydrocarbazole-3,9-dicarboxylate

9-O-tert-butyl 3-O-methyl 1,2,3,4-tetrahydrocarbazole-3,9-dicarboxylate (PubChem CID 12762685) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 9-O-tert-butyl 3-O-methyl 1,2,3,4-tetrahydrocarbazole-3,9-dicarboxylate.

Molecular Properties

Compound Name9-O-tert-butyl 3-O-methyl 1,2,3,4-tetrahydrocarbazole-3,9-dicarboxylate
PubChem CID12762685
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name9-O-tert-butyl 3-O-methyl 1,2,3,4-tetrahydrocarbazole-3,9-dicarboxylate
SMILESCOC(=O)C1CCc2c(c3ccccc3n2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H23NO4/c1-19(2,3)24-18(22)20-15-8-6-5-7-13(15)14-11-12(17(21)23-4)9-10-16(14)20/h5-8,12H,9-11H2,1-4H3
InChIKeyRWGRXFWDSIGRBR-UHFFFAOYSA-N
XLogP3.70
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-O-tert-butyl 3-O-methyl 1,2,3,4-tetrahydrocarbazole-3,9-dicarboxylate?
The IUPAC name of 9-O-tert-butyl 3-O-methyl 1,2,3,4-tetrahydrocarbazole-3,9-dicarboxylate (CID 12762685) is 9-O-tert-butyl 3-O-methyl 1,2,3,4-tetrahydrocarbazole-3,9-dicarboxylate.
What is the SMILES notation for 9-O-tert-butyl 3-O-methyl 1,2,3,4-tetrahydrocarbazole-3,9-dicarboxylate?
The canonical SMILES for 9-O-tert-butyl 3-O-methyl 1,2,3,4-tetrahydrocarbazole-3,9-dicarboxylate is COC(=O)C1CCc2c(c3ccccc3n2C(=O)OC(C)(C)C)C1.
What is the InChIKey of 9-O-tert-butyl 3-O-methyl 1,2,3,4-tetrahydrocarbazole-3,9-dicarboxylate?
The InChIKey is RWGRXFWDSIGRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-19(2,3)24-18(22)20-15-8-6-5-7-13(15)14-11-12(17(21)23-4)9-10-16(14)20/h5-8,12H,9-11H2,1-4H3.
What are the key properties of 9-O-tert-butyl 3-O-methyl 1,2,3,4-tetrahydrocarbazole-3,9-dicarboxylate?
9-O-tert-butyl 3-O-methyl 1,2,3,4-tetrahydrocarbazole-3,9-dicarboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-tert-butyl 3-O-methyl 1,2,3,4-tetrahydrocarbazole-3,9-dicarboxylate is sourced from PubChem (CID 12762685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).