tert-butyl N-[3-[5-(6,7-dihydroxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]propyl]carbamate

C16H27N5O5 — CID 123621166

IUPACtert-butyl N-[3-[5-(6,7-dihydroxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1nnc(C2CCC3CN2C(O)N3O)o1
InChIInChI=1S/C16H27N5O5/c1-16(2,3)26-14(22)17-8-4-5-12-18-19-13(25-12)11-7-6-10-9-20(11)15(23)21(10)24/h10-11,15,23-24H,4-9H2,1-3H3,(H,17,22)
InChIKeyBRATYHXUCNUBHV-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.01
Rot. Bonds5

About tert-butyl N-[3-[5-(6,7-dihydroxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]propyl]carbamate

tert-butyl N-[3-[5-(6,7-dihydroxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]propyl]carbamate (PubChem CID 123621166) has the molecular formula C16H27N5O5 and a molecular weight of 369.42 g/mol. Its IUPAC name is tert-butyl N-[3-[5-(6,7-dihydroxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-(6,7-dihydroxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]propyl]carbamate
PubChem CID123621166
Molecular FormulaC16H27N5O5
Molecular Weight369.42 g/mol
Exact Mass369.20
IUPAC Nametert-butyl N-[3-[5-(6,7-dihydroxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1nnc(C2CCC3CN2C(O)N3O)o1
InChIInChI=1S/C16H27N5O5/c1-16(2,3)26-14(22)17-8-4-5-12-18-19-13(25-12)11-7-6-10-9-20(11)15(23)21(10)24/h10-11,15,23-24H,4-9H2,1-3H3,(H,17,22)
InChIKeyBRATYHXUCNUBHV-UHFFFAOYSA-N
XLogP1.01
TPSA124.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[5-[(2S)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]ethyl]-N-methylcarbamate
CID 118518757
tert-butyl N-[N'-[1-[[5-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 123596733
tert-butyl N-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
CID 77231283
[(2S,5R)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] sulfate;tetrabutylazanium
CID 155789484
tert-butyl (2S)-2-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 166545118
tert-butyl N-[[(2R)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-2-yl]methyl]carbamate
CID 95296324
tert-butyl N-[2-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
CID 937933
tert-butyl N-[3-[(1-cyclopropyl-2,5-dioxopyrrolidin-3-yl)amino]propyl]carbamate
CID 104932992
tert-butyl N-[5-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]pentyl]carbamate
CID 2032913
tert-butyl N-[[5-[2-(methylamino)-2-oxoethyl]-1,3,4-oxadiazol-2-yl]methyl]carbamate
CID 165033228
tert-butyl N-[[5-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]-N-[1-[C-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]azetidin-3-yl]carbamate
CID 160533804
tert-butyl N-[5-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentyl]carbamate
CID 3787815

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-(6,7-dihydroxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-(6,7-dihydroxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]propyl]carbamate (CID 123621166) is tert-butyl N-[3-[5-(6,7-dihydroxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-(6,7-dihydroxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-(6,7-dihydroxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCc1nnc(C2CCC3CN2C(O)N3O)o1.
What is the InChIKey of tert-butyl N-[3-[5-(6,7-dihydroxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]propyl]carbamate?
The InChIKey is BRATYHXUCNUBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O5/c1-16(2,3)26-14(22)17-8-4-5-12-18-19-13(25-12)11-7-6-10-9-20(11)15(23)21(10)24/h10-11,15,23-24H,4-9H2,1-3H3,(H,17,22).
What are the key properties of tert-butyl N-[3-[5-(6,7-dihydroxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]propyl]carbamate?
tert-butyl N-[3-[5-(6,7-dihydroxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]propyl]carbamate has a molecular weight of 369.42 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-(6,7-dihydroxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]propyl]carbamate is sourced from PubChem (CID 123621166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).