tert-butyl 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H31N5O2 — CID 75425836

IUPACtert-butyl 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(NCc1ccc(Cn3cncn3)cc1)C2
InChIInChI=1S/C22H31N5O2/c1-22(2,3)29-21(28)27-19-8-9-20(27)11-18(10-19)24-12-16-4-6-17(7-5-16)13-26-15-23-14-25-26/h4-7,14-15,18-20,24H,8-13H2,1-3H3
InChIKeyWBIFPWICGFMISV-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.35
Rot. Bonds5

About tert-butyl 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 75425836) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID75425836
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Nametert-butyl 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(NCc1ccc(Cn3cncn3)cc1)C2
InChIInChI=1S/C22H31N5O2/c1-22(2,3)29-21(28)27-19-8-9-20(27)11-18(10-19)24-12-16-4-6-17(7-5-16)13-26-15-23-14-25-26/h4-7,14-15,18-20,24H,8-13H2,1-3H3
InChIKeyWBIFPWICGFMISV-UHFFFAOYSA-N
XLogP3.35
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (5R)-3-(benzylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146439320
tert-butyl 3-[(2-ethylphenyl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113239400
tert-butyl 3-(2-pyridin-4-ylethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 46114360
tert-butyl 7-(benzylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 18507079
tert-butyl N-[2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]carbamate
CID 103818434
tert-butyl N-[4-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)anilino]butyl]carbamate
CID 78860163
tert-butyl (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 104857661
tert-butyl 3-[2-(2-fluorophenyl)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 75416745
tert-butyl N-[3-[(4-chlorophenyl)methylamino]cyclobutyl]carbamate
CID 80558975
tert-butyl 3-(thiophen-3-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 66350564

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 75425836) is tert-butyl 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(NCc1ccc(Cn3cncn3)cc1)C2.
What is the InChIKey of tert-butyl 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is WBIFPWICGFMISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-22(2,3)29-21(28)27-19-8-9-20(27)11-18(10-19)24-12-16-4-6-17(7-5-16)13-26-15-23-14-25-26/h4-7,14-15,18-20,24H,8-13H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 75425836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).