tert-butyl 1,2,3,4-tetrahydrocarbazole-9-carboxylate

C17H21NO2 — CID 13429986

IUPACtert-butyl 1,2,3,4-tetrahydrocarbazole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)CCCC2
InChIInChI=1S/C17H21NO2/c1-17(2,3)20-16(19)18-14-10-6-4-8-12(14)13-9-5-7-11-15(13)18/h4,6,8,10H,5,7,9,11H2,1-3H3
InChIKeyIWZSSMGRLWGZNU-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.30
Rot. Bonds

About tert-butyl 1,2,3,4-tetrahydrocarbazole-9-carboxylate

tert-butyl 1,2,3,4-tetrahydrocarbazole-9-carboxylate (PubChem CID 13429986) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl 1,2,3,4-tetrahydrocarbazole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,2,3,4-tetrahydrocarbazole-9-carboxylate
PubChem CID13429986
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Nametert-butyl 1,2,3,4-tetrahydrocarbazole-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)CCCC2
InChIInChI=1S/C17H21NO2/c1-17(2,3)20-16(19)18-14-10-6-4-8-12(14)13-9-5-7-11-15(13)18/h4,6,8,10H,5,7,9,11H2,1-3H3
InChIKeyIWZSSMGRLWGZNU-UHFFFAOYSA-N
XLogP4.30
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,2,3,4-tetrahydrocarbazole-9-carboxylate?
The IUPAC name of tert-butyl 1,2,3,4-tetrahydrocarbazole-9-carboxylate (CID 13429986) is tert-butyl 1,2,3,4-tetrahydrocarbazole-9-carboxylate.
What is the SMILES notation for tert-butyl 1,2,3,4-tetrahydrocarbazole-9-carboxylate?
The canonical SMILES for tert-butyl 1,2,3,4-tetrahydrocarbazole-9-carboxylate is CC(C)(C)OC(=O)n1c2c(c3ccccc31)CCCC2.
What is the InChIKey of tert-butyl 1,2,3,4-tetrahydrocarbazole-9-carboxylate?
The InChIKey is IWZSSMGRLWGZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-17(2,3)20-16(19)18-14-10-6-4-8-12(14)13-9-5-7-11-15(13)18/h4,6,8,10H,5,7,9,11H2,1-3H3.
What are the key properties of tert-butyl 1,2,3,4-tetrahydrocarbazole-9-carboxylate?
tert-butyl 1,2,3,4-tetrahydrocarbazole-9-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 4.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,2,3,4-tetrahydrocarbazole-9-carboxylate is sourced from PubChem (CID 13429986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).