tert-butyl 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane-2-carboxylate

C13H20N4O2 — CID 169104862

IUPACtert-butyl 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(c3ncn[nH]3)C2)C1
InChIInChI=1S/C13H20N4O2/c1-12(2,3)19-11(18)17-6-13(7-17)4-9(5-13)10-14-8-15-16-10/h8-9H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyBCDDZAGFDYEVSM-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.92
Rot. Bonds1

About tert-butyl 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 169104862) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is tert-butyl 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID169104862
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Nametert-butyl 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(c3ncn[nH]3)C2)C1
InChIInChI=1S/C13H20N4O2/c1-12(2,3)19-11(18)17-6-13(7-17)4-9(5-13)10-14-8-15-16-10/h8-9H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyBCDDZAGFDYEVSM-UHFFFAOYSA-N
XLogP1.92
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(4-amino-4H-1,2,4-triazol-3-yl)azetidine-1-carboxylate
CID 165809889
tert-butyl 6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104233
tert-butyl 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169105006
tert-butyl 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169105324
tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 57080110
tert-butyl N-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]carbamate
CID 69961072
tert-butyl 4-(1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 83404854
tert-butyl N-[3-(1H-1,2,4-triazol-5-yl)cyclobutyl]carbamate
CID 122431420
Tert-butyl 6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 162745769
Tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 162746105
tert-butyl N-[4-methyl-2-(1H-1,2,4-triazol-5-ylmethyl)pentylidene]carbamate
CID 167047377
tert-butyl 6-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 169104515

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane-2-carboxylate (CID 169104862) is tert-butyl 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(c3ncn[nH]3)C2)C1.
What is the InChIKey of tert-butyl 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is BCDDZAGFDYEVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-12(2,3)19-11(18)17-6-13(7-17)4-9(5-13)10-14-8-15-16-10/h8-9H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of tert-butyl 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 264.33 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(1H-1,2,4-triazol-5-yl)-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 169104862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).