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

C16H24N4O2 — CID 162746105

IUPACtert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3ncnc3C3CC3)C2)C1
InChIInChI=1S/C16H24N4O2/c1-15(2,3)22-14(21)19-8-16(9-19)6-12(7-16)20-13(11-4-5-11)17-10-18-20/h10-12H,4-9H2,1-3H3
InChIKeyPONYMDUIKGVJHY-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.73
Rot. Bonds2

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

tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 162746105) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID162746105
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Nametert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3ncnc3C3CC3)C2)C1
InChIInChI=1S/C16H24N4O2/c1-15(2,3)22-14(21)19-8-16(9-19)6-12(7-16)20-13(11-4-5-11)17-10-18-20/h10-12H,4-9H2,1-3H3
InChIKeyPONYMDUIKGVJHY-UHFFFAOYSA-N
XLogP2.73
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171533050
tert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 170565838
tert-butyl 2-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118303221
tert-butyl 6-[3-(2,2-dimethyl-4-morpholin-4-ylpiperidin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543539
tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 126709894
tert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543652
tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 146470104
tert-butyl (6R,7R)-7-hydroxy-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate
CID 170617037
tert-butyl (7S)-7-hydroxy-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate
CID 167108536
tert-butyl 6-[3-(4-acetylpiperazin-1-yl)-4-iodo-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166542614
tert-butyl 6-[5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 164900399
tert-butyl 2-cyclopropyl-5-formylimidazole-1-carboxylate
CID 139558422

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate (CID 162746105) is tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(n3ncnc3C3CC3)C2)C1.
What is the InChIKey of tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is PONYMDUIKGVJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-15(2,3)22-14(21)19-8-16(9-19)6-12(7-16)20-13(11-4-5-11)17-10-18-20/h10-12H,4-9H2,1-3H3.
What are the key properties of tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 162746105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).