tert-butyl 6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate

C17H26N4O2 — CID 170565672

IUPACtert-butyl 6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3cnc(C4CCC4)n3)C2)C1
InChIInChI=1S/C17H26N4O2/c1-16(2,3)23-15(22)20-9-17(10-20)7-13(8-17)21-11-18-14(19-21)12-5-4-6-12/h11-13H,4-10H2,1-3H3
InChIKeyREAZPRAEBINKTM-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.12
Rot. Bonds2

About tert-butyl 6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 170565672) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl 6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID170565672
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Nametert-butyl 6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3cnc(C4CCC4)n3)C2)C1
InChIInChI=1S/C17H26N4O2/c1-16(2,3)23-15(22)20-9-17(10-20)7-13(8-17)21-11-18-14(19-21)12-5-4-6-12/h11-13H,4-10H2,1-3H3
InChIKeyREAZPRAEBINKTM-UHFFFAOYSA-N
XLogP3.12
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 170784684
CID 170784684
CID 170784861
CID 170784861
CID 170784909
CID 170784909
CID 171533000
CID 171533000
CID 171533050
CID 171533050
CID 162745769
CID 162745769
CID 162746105
CID 162746105
CID 166547248
CID 166547248
CID 169104862
CID 169104862
CID 169724584
CID 169724584
CID 170565658
CID 170565658
CID 170565674
CID 170565674

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate (CID 170565672) is tert-butyl 6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(n3cnc(C4CCC4)n3)C2)C1.
What is the InChIKey of tert-butyl 6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is REAZPRAEBINKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-16(2,3)23-15(22)20-9-17(10-20)7-13(8-17)21-11-18-14(19-21)12-5-4-6-12/h11-13H,4-10H2,1-3H3.
What are the key properties of tert-butyl 6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3-cyclobutyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 170565672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).