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

C16H24N4O3 — CID 170565674

IUPACtert-butyl 6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1
InChIInChI=1S/C16H24N4O3/c1-14(2,3)23-13(21)19-8-15(9-19)6-11(7-15)20-10-17-12(18-20)16(22)4-5-16/h10-11,22H,4-9H2,1-3H3
InChIKeyRHBTWJRZCLFHLR-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.83
Rot. Bonds2

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

tert-butyl 6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 170565674) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is tert-butyl 6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID170565674
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Nametert-butyl 6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1
InChIInChI=1S/C16H24N4O3/c1-14(2,3)23-13(21)19-8-15(9-19)6-11(7-15)20-10-17-12(18-20)16(22)4-5-16/h10-11,22H,4-9H2,1-3H3
InChIKeyRHBTWJRZCLFHLR-UHFFFAOYSA-N
XLogP1.83
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 170565674) is tert-butyl 6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1.
What is the InChIKey of tert-butyl 6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is RHBTWJRZCLFHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-14(2,3)23-13(21)19-8-15(9-19)6-11(7-15)20-10-17-12(18-20)16(22)4-5-16/h10-11,22H,4-9H2,1-3H3.
What are the key properties of tert-butyl 6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 170565674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).