tert-butyl 1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxylate

C16H22N2O2 — CID 69289851

IUPACtert-butyl 1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2NC3C=CC=CC3=C2C1
InChIInChI=1S/C16H22N2O2/c1-16(2,3)20-15(19)18-9-8-14-12(10-18)11-6-4-5-7-13(11)17-14/h4-7,13-14,17H,8-10H2,1-3H3
InChIKeyWDGUMEFHARDXDZ-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.39
Rot. Bonds

About tert-butyl 1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxylate

tert-butyl 1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxylate (PubChem CID 69289851) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is tert-butyl 1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxylate
PubChem CID69289851
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nametert-butyl 1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2NC3C=CC=CC3=C2C1
InChIInChI=1S/C16H22N2O2/c1-16(2,3)20-15(19)18-9-8-14-12(10-18)11-6-4-5-7-13(11)17-14/h4-7,13-14,17H,8-10H2,1-3H3
InChIKeyWDGUMEFHARDXDZ-UHFFFAOYSA-N
XLogP2.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxylate (CID 69289851) is tert-butyl 1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCC2NC3C=CC=CC3=C2C1.
What is the InChIKey of tert-butyl 1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxylate?
The InChIKey is WDGUMEFHARDXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-16(2,3)20-15(19)18-9-8-14-12(10-18)11-6-4-5-7-13(11)17-14/h4-7,13-14,17H,8-10H2,1-3H3.
What are the key properties of tert-butyl 1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxylate?
tert-butyl 1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 2.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 69289851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).