tert-butyl 2-prop-2-ynyl-2-azaspiro[3.5]nonane-7-carboxylate

C16H25NO2 — CID 176906175

IUPACtert-butyl 2-prop-2-ynyl-2-azaspiro[3.5]nonane-7-carboxylate
SMILESC#CCN1CC2(CCC(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C16H25NO2/c1-5-10-17-11-16(12-17)8-6-13(7-9-16)14(18)19-15(2,3)4/h1,13H,6-12H2,2-4H3
InChIKeyIWEARQQBQFOKPQ-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.45
Rot. Bonds2

About tert-butyl 2-prop-2-ynyl-2-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-prop-2-ynyl-2-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 176906175) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is tert-butyl 2-prop-2-ynyl-2-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-prop-2-ynyl-2-azaspiro[3.5]nonane-7-carboxylate
PubChem CID176906175
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Nametert-butyl 2-prop-2-ynyl-2-azaspiro[3.5]nonane-7-carboxylate
SMILESC#CCN1CC2(CCC(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C16H25NO2/c1-5-10-17-11-16(12-17)8-6-13(7-9-16)14(18)19-15(2,3)4/h1,13H,6-12H2,2-4H3
InChIKeyIWEARQQBQFOKPQ-UHFFFAOYSA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(2-prop-2-ynyl-2-azaspiro[3.5]nonan-7-yl)acetate
CID 176906089
tert-butyl 1-prop-2-ynylpiperidine-4-carboxylate
CID 126454918
tert-butyl spiro[2.4]heptane-6-carboxylate
CID 141217808
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate
CID 163218590
tert-butyl 7-methoxy-2-azaspiro[3.5]nonane-2-carboxylate
CID 144515725
tert-butyl cyclododecanecarboxylate
CID 154013086
4-O-tert-butyl 1-O-methyl 1-hydroxycyclohexane-1,4-dicarboxylate
CID 146665710
tert-butyl 1-methylpiperidine-4-carboxylate;carbon dioxide
CID 161073705
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
tert-butyl 7-(4-ethynylcyclohexyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 155218899
1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 57009798

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-prop-2-ynyl-2-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-prop-2-ynyl-2-azaspiro[3.5]nonane-7-carboxylate (CID 176906175) is tert-butyl 2-prop-2-ynyl-2-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-prop-2-ynyl-2-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-prop-2-ynyl-2-azaspiro[3.5]nonane-7-carboxylate is C#CCN1CC2(CCC(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 2-prop-2-ynyl-2-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is IWEARQQBQFOKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-10-17-11-16(12-17)8-6-13(7-9-16)14(18)19-15(2,3)4/h1,13H,6-12H2,2-4H3.
What are the key properties of tert-butyl 2-prop-2-ynyl-2-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-prop-2-ynyl-2-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 263.38 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-prop-2-ynyl-2-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 176906175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).