tert-butyl N-[1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropyl]carbamate

C16H25N5O2 — CID 171533323

IUPACtert-butyl N-[1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ncn(C3CC4(CNC4)C3)n2)CC1
InChIInChI=1S/C16H25N5O2/c1-14(2,3)23-13(22)19-16(4-5-16)12-18-10-21(20-12)11-6-15(7-11)8-17-9-15/h10-11,17H,4-9H2,1-3H3,(H,19,22)
InChIKeyXIBUQDMDFOGXNU-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.72
Rot. Bonds3

About tert-butyl N-[1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropyl]carbamate

tert-butyl N-[1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropyl]carbamate (PubChem CID 171533323) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is tert-butyl N-[1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropyl]carbamate
PubChem CID171533323
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Nametert-butyl N-[1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ncn(C3CC4(CNC4)C3)n2)CC1
InChIInChI=1S/C16H25N5O2/c1-14(2,3)23-13(22)19-16(4-5-16)12-18-10-21(20-12)11-6-15(7-11)8-17-9-15/h10-11,17H,4-9H2,1-3H3,(H,19,22)
InChIKeyXIBUQDMDFOGXNU-UHFFFAOYSA-N
XLogP1.72
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropyl]carbamate (CID 171533323) is tert-butyl N-[1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1(c2ncn(C3CC4(CNC4)C3)n2)CC1.
What is the InChIKey of tert-butyl N-[1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropyl]carbamate?
The InChIKey is XIBUQDMDFOGXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-14(2,3)23-13(22)19-16(4-5-16)12-18-10-21(20-12)11-6-15(7-11)8-17-9-15/h10-11,17H,4-9H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropyl]carbamate?
tert-butyl N-[1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropyl]carbamate has a molecular weight of 319.41 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropyl]carbamate is sourced from PubChem (CID 171533323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).