tert-butyl (9bS)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate

C16H20N2O2 — CID 138982665

IUPACtert-butyl (9bS)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2=Nc3ccccc3[C@H]2C1
InChIInChI=1S/C16H20N2O2/c1-16(2,3)20-15(19)18-9-8-14-12(10-18)11-6-4-5-7-13(11)17-14/h4-7,12H,8-10H2,1-3H3/t12-/m1/s1
InChIKeyIGYKACBGVNLNFX-GFCCVEGCSA-N
MW272.35 g/mol
LogP3.50
Rot. Bonds

About tert-butyl (9bS)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate

tert-butyl (9bS)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate (PubChem CID 138982665) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is tert-butyl (9bS)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (9bS)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate
PubChem CID138982665
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nametert-butyl (9bS)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2=Nc3ccccc3[C@H]2C1
InChIInChI=1S/C16H20N2O2/c1-16(2,3)20-15(19)18-9-8-14-12(10-18)11-6-4-5-7-13(11)17-14/h4-7,12H,8-10H2,1-3H3/t12-/m1/s1
InChIKeyIGYKACBGVNLNFX-GFCCVEGCSA-N
XLogP3.50
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

US10611730, Example 9
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tert-Butyl 4-(2-aminophenyl)piperidine-1-carboxylate
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tert-Butyl 4-(3-aminobenzyl)piperidine-1-carboxylate
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Spiro[3H-indole-3,4'-piperidine], 1'-acetyl-
CID 370424
tert-butyl (2'S)-4'-ethenyl-2'-(4-fluorophenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate
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tert-butyl 2'-(trifluoromethyl)spiro[2H-pyrrole-3,3'-indole]-1-carboxylate
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(S)-tert-Butyl 3-(4-aminophenyl)piperidine-1-carboxylate
CID 40427559

Frequently Asked Questions

What is the IUPAC name of tert-butyl (9bS)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl (9bS)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate (CID 138982665) is tert-butyl (9bS)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl (9bS)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl (9bS)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCC2=Nc3ccccc3[C@H]2C1.
What is the InChIKey of tert-butyl (9bS)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The InChIKey is IGYKACBGVNLNFX-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-16(2,3)20-15(19)18-9-8-14-12(10-18)11-6-4-5-7-13(11)17-14/h4-7,12H,8-10H2,1-3H3/t12-/m1/s1.
What are the key properties of tert-butyl (9bS)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate?
tert-butyl (9bS)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9bS)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 138982665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).