tert-butyl 4-(2-oxa-7-azaspiro[3.5]nonan-6-yl)benzoate

C18H25NO3 — CID 166158419

IUPACtert-butyl 4-(2-oxa-7-azaspiro[3.5]nonan-6-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C2CC3(CCN2)COC3)cc1
InChIInChI=1S/C18H25NO3/c1-17(2,3)22-16(20)14-6-4-13(5-7-14)15-10-18(8-9-19-15)11-21-12-18/h4-7,15,19H,8-12H2,1-3H3
InChIKeyFCMAOXUFZIXMAH-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.08
Rot. Bonds2

About tert-butyl 4-(2-oxa-7-azaspiro[3.5]nonan-6-yl)benzoate

tert-butyl 4-(2-oxa-7-azaspiro[3.5]nonan-6-yl)benzoate (PubChem CID 166158419) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl 4-(2-oxa-7-azaspiro[3.5]nonan-6-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(2-oxa-7-azaspiro[3.5]nonan-6-yl)benzoate
PubChem CID166158419
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl 4-(2-oxa-7-azaspiro[3.5]nonan-6-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C2CC3(CCN2)COC3)cc1
InChIInChI=1S/C18H25NO3/c1-17(2,3)22-16(20)14-6-4-13(5-7-14)15-10-18(8-9-19-15)11-21-12-18/h4-7,15,19H,8-12H2,1-3H3
InChIKeyFCMAOXUFZIXMAH-UHFFFAOYSA-N
XLogP3.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2-hydroxy-7-azaspiro[3.5]nonan-6-yl)benzoate
CID 170273726
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CID 178035531
methyl 4-(3-methoxy-7-azaspiro[3.5]nonan-8-yl)benzoate
CID 169049754
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
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CID 160662010
tert-butyl 4-isocyanobenzoate
CID 91619162
tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate
CID 68747024
methyl 5-(2,2-difluoro-7-azaspiro[3.5]nonan-6-yl)pyridine-2-carboxylate;hydrochloride
CID 170975594
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-oxa-7-azaspiro[3.5]nonan-6-yl)benzoate?
The IUPAC name of tert-butyl 4-(2-oxa-7-azaspiro[3.5]nonan-6-yl)benzoate (CID 166158419) is tert-butyl 4-(2-oxa-7-azaspiro[3.5]nonan-6-yl)benzoate.
What is the SMILES notation for tert-butyl 4-(2-oxa-7-azaspiro[3.5]nonan-6-yl)benzoate?
The canonical SMILES for tert-butyl 4-(2-oxa-7-azaspiro[3.5]nonan-6-yl)benzoate is CC(C)(C)OC(=O)c1ccc(C2CC3(CCN2)COC3)cc1.
What is the InChIKey of tert-butyl 4-(2-oxa-7-azaspiro[3.5]nonan-6-yl)benzoate?
The InChIKey is FCMAOXUFZIXMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-17(2,3)22-16(20)14-6-4-13(5-7-14)15-10-18(8-9-19-15)11-21-12-18/h4-7,15,19H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-(2-oxa-7-azaspiro[3.5]nonan-6-yl)benzoate?
tert-butyl 4-(2-oxa-7-azaspiro[3.5]nonan-6-yl)benzoate has a molecular weight of 303.40 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-oxa-7-azaspiro[3.5]nonan-6-yl)benzoate is sourced from PubChem (CID 166158419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).