tert-butyl 3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate

C18H24N2O3 — CID 91071216

IUPACtert-butyl 3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(c3ccccc3)NO2)CC1
InChIInChI=1S/C18H24N2O3/c1-17(2,3)22-16(21)20-11-9-18(10-12-20)13-15(19-23-18)14-7-5-4-6-8-14/h4-8,13,19H,9-12H2,1-3H3
InChIKeyQTWSYPLJHQLAPT-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.33
Rot. Bonds1

About tert-butyl 3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate

tert-butyl 3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 91071216) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl 3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID91071216
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nametert-butyl 3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(c3ccccc3)NO2)CC1
InChIInChI=1S/C18H24N2O3/c1-17(2,3)22-16(21)20-11-9-18(10-12-20)13-15(19-23-18)14-7-5-4-6-8-14/h4-8,13,19H,9-12H2,1-3H3
InChIKeyQTWSYPLJHQLAPT-UHFFFAOYSA-N
XLogP3.33
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-Dimethylethyl 4-amino-4-phenyl-1-piperidinecarboxylate
CID 68109739
Tert-butyl 3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
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Tert-butyl 3-(3-fluorophenyl)-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate
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tert-butyl 6-phenyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 15202060
tert-butyl N-benzyl-N-(3-methylbut-1-en-2-yl)carbamate
CID 15514556
Tert-butyl 4-[amino-[4-(trifluoromethyl)phenyl]methylidene]piperidine-1-carboxylate
CID 89446757
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-cyclohexylcarbamate
CID 90917075
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate
CID 91037811
Tert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxyethoxy]piperidine-1-carboxylate
CID 91122191
Tert-butyl 3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 91189665
Tert-butyl 3-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 91337093

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (CID 91071216) is tert-butyl 3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(C=C(c3ccccc3)NO2)CC1.
What is the InChIKey of tert-butyl 3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is QTWSYPLJHQLAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-17(2,3)22-16(21)20-11-9-18(10-12-20)13-15(19-23-18)14-7-5-4-6-8-14/h4-8,13,19H,9-12H2,1-3H3.
What are the key properties of tert-butyl 3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
tert-butyl 3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 91071216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).