tert-butyl 8-amino-4a,5-dimethyl-6-(trifluoromethyl)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate

C19H26F3N3O2 — CID 162550385

IUPACtert-butyl 8-amino-4a,5-dimethyl-6-(trifluoromethyl)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESCN1c2c(cc(N)cc2C(F)(F)F)C2CN(C(=O)OC(C)(C)C)CCC21C
InChIInChI=1S/C19H26F3N3O2/c1-17(2,3)27-16(26)25-7-6-18(4)14(10-25)12-8-11(23)9-13(19(20,21)22)15(12)24(18)5/h8-9,14H,6-7,10,23H2,1-5H3
InChIKeyLADZLFJCGMNDNH-UHFFFAOYSA-N
MW385.43 g/mol
LogP4.22
Rot. Bonds

About tert-butyl 8-amino-4a,5-dimethyl-6-(trifluoromethyl)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate

tert-butyl 8-amino-4a,5-dimethyl-6-(trifluoromethyl)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate (PubChem CID 162550385) has the molecular formula C19H26F3N3O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is tert-butyl 8-amino-4a,5-dimethyl-6-(trifluoromethyl)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-amino-4a,5-dimethyl-6-(trifluoromethyl)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate
PubChem CID162550385
Molecular FormulaC19H26F3N3O2
Molecular Weight385.43 g/mol
Exact Mass385.20
IUPAC Nametert-butyl 8-amino-4a,5-dimethyl-6-(trifluoromethyl)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESCN1c2c(cc(N)cc2C(F)(F)F)C2CN(C(=O)OC(C)(C)C)CCC21C
InChIInChI=1S/C19H26F3N3O2/c1-17(2,3)27-16(26)25-7-6-18(4)14(10-25)12-8-11(23)9-13(19(20,21)22)15(12)24(18)5/h8-9,14H,6-7,10,23H2,1-5H3
InChIKeyLADZLFJCGMNDNH-UHFFFAOYSA-N
XLogP4.22
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4aS,9bR)-8-bromo-4a-methyl-6-(trifluoromethyl)-3,4,5,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 162599452
tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 90028532
tert-butyl 3-[4-amino-3-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 166611413
tert-butyl 3-fluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 129320024
tert-butyl 8-bromo-5-methyl-6-(trifluoromethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 67182325
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 89025289
tert-butyl (3S,4R)-3-amino-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872209
tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate
CID 99770654
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 4-[3-amino-5-(2,2,2-trifluoroethoxy)phenyl]piperidine-1-carboxylate
CID 170459041

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-amino-4a,5-dimethyl-6-(trifluoromethyl)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 8-amino-4a,5-dimethyl-6-(trifluoromethyl)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate (CID 162550385) is tert-butyl 8-amino-4a,5-dimethyl-6-(trifluoromethyl)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 8-amino-4a,5-dimethyl-6-(trifluoromethyl)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 8-amino-4a,5-dimethyl-6-(trifluoromethyl)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate is CN1c2c(cc(N)cc2C(F)(F)F)C2CN(C(=O)OC(C)(C)C)CCC21C.
What is the InChIKey of tert-butyl 8-amino-4a,5-dimethyl-6-(trifluoromethyl)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The InChIKey is LADZLFJCGMNDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O2/c1-17(2,3)27-16(26)25-7-6-18(4)14(10-25)12-8-11(23)9-13(19(20,21)22)15(12)24(18)5/h8-9,14H,6-7,10,23H2,1-5H3.
What are the key properties of tert-butyl 8-amino-4a,5-dimethyl-6-(trifluoromethyl)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate?
tert-butyl 8-amino-4a,5-dimethyl-6-(trifluoromethyl)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate has a molecular weight of 385.43 g/mol, XLogP of 4.22, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-amino-4a,5-dimethyl-6-(trifluoromethyl)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 162550385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).