tert-butyl 2-(2-prop-2-ynyl-2-azaspiro[3.5]nonan-7-yl)acetate

C17H27NO2 — CID 176906089

IUPACtert-butyl 2-(2-prop-2-ynyl-2-azaspiro[3.5]nonan-7-yl)acetate
SMILESC#CCN1CC2(CCC(CC(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C17H27NO2/c1-5-10-18-12-17(13-18)8-6-14(7-9-17)11-15(19)20-16(2,3)4/h1,14H,6-13H2,2-4H3
InChIKeyAMWKCXGPXVVTQE-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.84
Rot. Bonds3

About tert-butyl 2-(2-prop-2-ynyl-2-azaspiro[3.5]nonan-7-yl)acetate

tert-butyl 2-(2-prop-2-ynyl-2-azaspiro[3.5]nonan-7-yl)acetate (PubChem CID 176906089) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is tert-butyl 2-(2-prop-2-ynyl-2-azaspiro[3.5]nonan-7-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-prop-2-ynyl-2-azaspiro[3.5]nonan-7-yl)acetate
PubChem CID176906089
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Nametert-butyl 2-(2-prop-2-ynyl-2-azaspiro[3.5]nonan-7-yl)acetate
SMILESC#CCN1CC2(CCC(CC(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C17H27NO2/c1-5-10-18-12-17(13-18)8-6-14(7-9-17)11-15(19)20-16(2,3)4/h1,14H,6-13H2,2-4H3
InChIKeyAMWKCXGPXVVTQE-UHFFFAOYSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.84
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-prop-2-ynyl-2-azaspiro[3.5]nonane-7-carboxylate
CID 176906175
tert-butyl 2-(2-azaspiro[3.5]nonan-7-yl)acetate
CID 176906333
tert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate
CID 163218590
tert-butyl 2-(4-hydroxycyclohexyl)acetate
CID 18919465
prop-2-ynyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate
CID 164579703
tert-butyl 1-prop-2-ynylpiperidine-4-carboxylate
CID 126454918
tert-butyl 2-(4-formylcyclohexyl)acetate
CID 86602219
tert-butyl 7-methoxy-2-azaspiro[3.5]nonane-2-carboxylate
CID 144515725
tert-butyl 2-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetate
CID 58235996
tert-butyl 2-[4-(1,2-dihydroxyethyl)cyclohexyl]acetate
CID 157377003
tert-butyl 7-(4-ethynylcyclohexyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 155218899
tert-butyl 2-[4-(3-formylazetidin-1-yl)cyclohexyl]acetate
CID 176906078

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-prop-2-ynyl-2-azaspiro[3.5]nonan-7-yl)acetate?
The IUPAC name of tert-butyl 2-(2-prop-2-ynyl-2-azaspiro[3.5]nonan-7-yl)acetate (CID 176906089) is tert-butyl 2-(2-prop-2-ynyl-2-azaspiro[3.5]nonan-7-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2-prop-2-ynyl-2-azaspiro[3.5]nonan-7-yl)acetate?
The canonical SMILES for tert-butyl 2-(2-prop-2-ynyl-2-azaspiro[3.5]nonan-7-yl)acetate is C#CCN1CC2(CCC(CC(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 2-(2-prop-2-ynyl-2-azaspiro[3.5]nonan-7-yl)acetate?
The InChIKey is AMWKCXGPXVVTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-5-10-18-12-17(13-18)8-6-14(7-9-17)11-15(19)20-16(2,3)4/h1,14H,6-13H2,2-4H3.
What are the key properties of tert-butyl 2-(2-prop-2-ynyl-2-azaspiro[3.5]nonan-7-yl)acetate?
tert-butyl 2-(2-prop-2-ynyl-2-azaspiro[3.5]nonan-7-yl)acetate has a molecular weight of 277.41 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-prop-2-ynyl-2-azaspiro[3.5]nonan-7-yl)acetate is sourced from PubChem (CID 176906089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).