tert-butyl N-[1-[5-(2-azaspiro[3.3]heptan-6-yl)-1H-1,2,4-triazol-3-yl]cyclopropyl]carbamate

C16H25N5O2 — CID 169104710

IUPACtert-butyl N-[1-[5-(2-azaspiro[3.3]heptan-6-yl)-1H-1,2,4-triazol-3-yl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2n[nH]c(C3CC4(CNC4)C3)n2)CC1
InChIInChI=1S/C16H25N5O2/c1-14(2,3)23-13(22)19-16(4-5-16)12-18-11(20-21-12)10-6-15(7-10)8-17-9-15/h10,17H,4-9H2,1-3H3,(H,19,22)(H,18,20,21)
InChIKeyYAUMZUCEFMCUON-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.79
Rot. Bonds3

About tert-butyl N-[1-[5-(2-azaspiro[3.3]heptan-6-yl)-1H-1,2,4-triazol-3-yl]cyclopropyl]carbamate

tert-butyl N-[1-[5-(2-azaspiro[3.3]heptan-6-yl)-1H-1,2,4-triazol-3-yl]cyclopropyl]carbamate (PubChem CID 169104710) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(2-azaspiro[3.3]heptan-6-yl)-1H-1,2,4-triazol-3-yl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(2-azaspiro[3.3]heptan-6-yl)-1H-1,2,4-triazol-3-yl]cyclopropyl]carbamate
PubChem CID169104710
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Nametert-butyl N-[1-[5-(2-azaspiro[3.3]heptan-6-yl)-1H-1,2,4-triazol-3-yl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2n[nH]c(C3CC4(CNC4)C3)n2)CC1
InChIInChI=1S/C16H25N5O2/c1-14(2,3)23-13(22)19-16(4-5-16)12-18-11(20-21-12)10-6-15(7-10)8-17-9-15/h10,17H,4-9H2,1-3H3,(H,19,22)(H,18,20,21)
InChIKeyYAUMZUCEFMCUON-UHFFFAOYSA-N
XLogP1.79
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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 N-[[3-[1-(trifluoromethyl)cyclobutyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate
CID 176362410
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
tert-butyl 6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104613
tert-butyl 6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104671
tert-butyl 6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104844
tert-butyl 3-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate
CID 170565745
tert-butyl 3-[3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate
CID 170565812
tert-butyl N-[1-[1-(2-azaspiro[3.3]heptan-6-yl)-1,2,4-triazol-3-yl]cyclopropyl]carbamate
CID 171533323
tert-butyl 4-[5-[[(1-methylcyclopropyl)methylamino]methyl]-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 132388549
tert-butyl N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 157419908

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(2-azaspiro[3.3]heptan-6-yl)-1H-1,2,4-triazol-3-yl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-(2-azaspiro[3.3]heptan-6-yl)-1H-1,2,4-triazol-3-yl]cyclopropyl]carbamate (CID 169104710) is tert-butyl N-[1-[5-(2-azaspiro[3.3]heptan-6-yl)-1H-1,2,4-triazol-3-yl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-(2-azaspiro[3.3]heptan-6-yl)-1H-1,2,4-triazol-3-yl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-(2-azaspiro[3.3]heptan-6-yl)-1H-1,2,4-triazol-3-yl]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1(c2n[nH]c(C3CC4(CNC4)C3)n2)CC1.
What is the InChIKey of tert-butyl N-[1-[5-(2-azaspiro[3.3]heptan-6-yl)-1H-1,2,4-triazol-3-yl]cyclopropyl]carbamate?
The InChIKey is YAUMZUCEFMCUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-14(2,3)23-13(22)19-16(4-5-16)12-18-11(20-21-12)10-6-15(7-10)8-17-9-15/h10,17H,4-9H2,1-3H3,(H,19,22)(H,18,20,21).
What are the key properties of tert-butyl N-[1-[5-(2-azaspiro[3.3]heptan-6-yl)-1H-1,2,4-triazol-3-yl]cyclopropyl]carbamate?
tert-butyl N-[1-[5-(2-azaspiro[3.3]heptan-6-yl)-1H-1,2,4-triazol-3-yl]cyclopropyl]carbamate has a molecular weight of 319.41 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(2-azaspiro[3.3]heptan-6-yl)-1H-1,2,4-triazol-3-yl]cyclopropyl]carbamate is sourced from PubChem (CID 169104710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).