tert-butyl 8-(1-pent-4-ynyltetrazol-5-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C17H26N6O2 — CID 154785861

IUPACtert-butyl 8-(1-pent-4-ynyltetrazol-5-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESC#CCCCn1nnnc1N1C2CCC1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H26N6O2/c1-5-6-7-10-22-15(18-19-20-22)23-13-8-9-14(23)12-21(11-13)16(24)25-17(2,3)4/h1,13-14H,6-12H2,2-4H3
InChIKeyBESVFIYRSSVHAL-UHFFFAOYSA-N
MW346.44 g/mol
LogP1.67
Rot. Bonds4

About tert-butyl 8-(1-pent-4-ynyltetrazol-5-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-(1-pent-4-ynyltetrazol-5-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 154785861) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is tert-butyl 8-(1-pent-4-ynyltetrazol-5-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(1-pent-4-ynyltetrazol-5-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID154785861
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Nametert-butyl 8-(1-pent-4-ynyltetrazol-5-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESC#CCCCn1nnnc1N1C2CCC1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H26N6O2/c1-5-6-7-10-22-15(18-19-20-22)23-13-8-9-14(23)12-21(11-13)16(24)25-17(2,3)4/h1,13-14H,6-12H2,2-4H3
InChIKeyBESVFIYRSSVHAL-UHFFFAOYSA-N
XLogP1.67
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 8-(1-pent-4-ynyltetrazol-5-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 8-cyclopropyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 153403871
tert-butyl 4-oct-7-ynylpiperidine-1-carboxylate
CID 170900277
tert-butyl 3-(prop-2-ynoxyamino)azetidine-1-carboxylate
CID 131181510
tert-butyl (5S)-8-(4-cyanophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167423674
tert-butyl 3-(2-oxohex-5-ynyl)azetidine-1-carboxylate
CID 165467906
tert-butyl 3-methyl-4-[(1-propyltetrazol-5-yl)methyl]piperazine-1-carboxylate
CID 56785628
tert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 177309388
tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171
tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 122507916
tert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 155733544
tert-butyl 3-(pent-4-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103944113
tert-butyl 8-hydroxy-8-methyl-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 162493694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(1-pent-4-ynyltetrazol-5-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-(1-pent-4-ynyltetrazol-5-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 154785861) is tert-butyl 8-(1-pent-4-ynyltetrazol-5-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-(1-pent-4-ynyltetrazol-5-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-(1-pent-4-ynyltetrazol-5-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is C#CCCCn1nnnc1N1C2CCC1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 8-(1-pent-4-ynyltetrazol-5-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is BESVFIYRSSVHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-5-6-7-10-22-15(18-19-20-22)23-13-8-9-14(23)12-21(11-13)16(24)25-17(2,3)4/h1,13-14H,6-12H2,2-4H3.
What are the key properties of tert-butyl 8-(1-pent-4-ynyltetrazol-5-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 8-(1-pent-4-ynyltetrazol-5-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 346.44 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(1-pent-4-ynyltetrazol-5-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 154785861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).