tert-butyl 6-ethynyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate

C14H21NO2 — CID 170917651

IUPACtert-butyl 6-ethynyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate
SMILESC#CC1(C)CC2(CCN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H21NO2/c1-6-13(5)9-14(10-13)7-8-15(14)11(16)17-12(2,3)4/h1H,7-10H2,2-5H3
InChIKeyJFJJZUSLJFHAQM-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.80
Rot. Bonds

About tert-butyl 6-ethynyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate

tert-butyl 6-ethynyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate (PubChem CID 170917651) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is tert-butyl 6-ethynyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-ethynyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate
PubChem CID170917651
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nametert-butyl 6-ethynyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate
SMILESC#CC1(C)CC2(CCN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H21NO2/c1-6-13(5)9-14(10-13)7-8-15(14)11(16)17-12(2,3)4/h1H,7-10H2,2-5H3
InChIKeyJFJJZUSLJFHAQM-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
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

tert-butyl 7-tert-butyl-1,7-diazaspiro[3.5]nonane-1-carboxylate
CID 134506707
tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane
CID 171093014
tert-butyl 6-amino-1-azaspiro[3.3]heptane-1-carboxylate
CID 56962197
tert-butyl 7-bromo-1-azaspiro[3.5]nonane-1-carboxylate
CID 155894832
tert-butyl 7-oxa-10-azadispiro[2.1.25.33]decane-10-carboxylate
CID 139026509
tert-butyl 6-amino-1-azaspiro[3.4]octane-1-carboxylate
CID 138112241
tert-butyl 9-hydroxy-1-azaspiro[5.5]undecane-1-carboxylate
CID 155895162
tert-butyl 6-oxo-1,7-diazaspiro[3.4]octane-1-carboxylate
CID 170907562
tert-butyl 1,7-diazaspiro[3.4]octane-1-carboxylate;oxalic acid
CID 118705199
tert-butyl 2-amino-2-methylpiperidine-1-carboxylate
CID 69118170
tert-butyl 2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 54758971
tert-butyl 6-methylsulfonyloxy-1-azaspiro[3.3]heptane-1-carboxylate
CID 90156265

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-ethynyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate?
The IUPAC name of tert-butyl 6-ethynyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate (CID 170917651) is tert-butyl 6-ethynyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate.
What is the SMILES notation for tert-butyl 6-ethynyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate?
The canonical SMILES for tert-butyl 6-ethynyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate is C#CC1(C)CC2(CCN2C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 6-ethynyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate?
The InChIKey is JFJJZUSLJFHAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-6-13(5)9-14(10-13)7-8-15(14)11(16)17-12(2,3)4/h1H,7-10H2,2-5H3.
What are the key properties of tert-butyl 6-ethynyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate?
tert-butyl 6-ethynyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate has a molecular weight of 235.33 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-ethynyl-6-methyl-1-azaspiro[3.3]heptane-1-carboxylate is sourced from PubChem (CID 170917651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).