tert-butyl 8-ethynyl-6-azabicyclo[3.2.1]octane-6-carboxylate

C14H21NO2 — CID 138039709

IUPACtert-butyl 8-ethynyl-6-azabicyclo[3.2.1]octane-6-carboxylate
SMILESC#CC1C2CCCC1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H21NO2/c1-5-11-10-7-6-8-12(11)15(9-10)13(16)17-14(2,3)4/h1,10-12H,6-9H2,2-4H3
InChIKeyKTIFJSCMYOWVAO-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.66
Rot. Bonds

About tert-butyl 8-ethynyl-6-azabicyclo[3.2.1]octane-6-carboxylate

tert-butyl 8-ethynyl-6-azabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 138039709) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is tert-butyl 8-ethynyl-6-azabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-ethynyl-6-azabicyclo[3.2.1]octane-6-carboxylate
PubChem CID138039709
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nametert-butyl 8-ethynyl-6-azabicyclo[3.2.1]octane-6-carboxylate
SMILESC#CC1C2CCCC1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H21NO2/c1-5-11-10-7-6-8-12(11)15(9-10)13(16)17-14(2,3)4/h1,10-12H,6-9H2,2-4H3
InChIKeyKTIFJSCMYOWVAO-UHFFFAOYSA-N
XLogP2.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 15357285
tert-butyl 2-cyclohexylpiperidine-1-carboxylate
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tert-butyl (3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 147356037
tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate
CID 10262067
tert-butyl (1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 95396702
tert-butyl 3-acetyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 126758495
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
(3R,3aS,6aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 97106860
(3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 97106859
tert-butyl (1S,4S)-5-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 155891978
tert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate
CID 58739328

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-ethynyl-6-azabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of tert-butyl 8-ethynyl-6-azabicyclo[3.2.1]octane-6-carboxylate (CID 138039709) is tert-butyl 8-ethynyl-6-azabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 8-ethynyl-6-azabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for tert-butyl 8-ethynyl-6-azabicyclo[3.2.1]octane-6-carboxylate is C#CC1C2CCCC1N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 8-ethynyl-6-azabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is KTIFJSCMYOWVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-11-10-7-6-8-12(11)15(9-10)13(16)17-14(2,3)4/h1,10-12H,6-9H2,2-4H3.
What are the key properties of tert-butyl 8-ethynyl-6-azabicyclo[3.2.1]octane-6-carboxylate?
tert-butyl 8-ethynyl-6-azabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 235.33 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-ethynyl-6-azabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 138039709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).