sodium 2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxa-2-azaspiro[3.4]octane-7-carboxylate

C12H18NNaO5 — CID 122440040

IUPACsodium 2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxa-2-azaspiro[3.4]octane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(C(=O)[O-])CO2)C1.[Na+]
InChIInChI=1S/C12H19NO5.Na/c1-11(2,3)18-10(16)13-6-12(7-13)4-8(5-17-12)9(14)15;/h8H,4-7H2,1-3H3,(H,14,15);/q;+1/p-1
InChIKeyVROTVSAZVUZUMY-UHFFFAOYSA-M
MW279.27 g/mol
LogP-3.23
Rot. Bonds1

About sodium 2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxa-2-azaspiro[3.4]octane-7-carboxylate

sodium 2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxa-2-azaspiro[3.4]octane-7-carboxylate (PubChem CID 122440040) has the molecular formula C12H18NNaO5 and a molecular weight of 279.27 g/mol. Its IUPAC name is sodium 2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxa-2-azaspiro[3.4]octane-7-carboxylate.

Molecular Properties

Compound Namesodium 2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxa-2-azaspiro[3.4]octane-7-carboxylate
PubChem CID122440040
Molecular FormulaC12H18NNaO5
Molecular Weight279.27 g/mol
Exact Mass279.11
IUPAC Namesodium 2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxa-2-azaspiro[3.4]octane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(C(=O)[O-])CO2)C1.[Na+]
InChIInChI=1S/C12H19NO5.Na/c1-11(2,3)18-10(16)13-6-12(7-13)4-8(5-17-12)9(14)15;/h8H,4-7H2,1-3H3,(H,14,15);/q;+1/p-1
InChIKeyVROTVSAZVUZUMY-UHFFFAOYSA-M
XLogP-3.23
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 5-3.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze sodium 2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxa-2-azaspiro[3.4]octane-7-carboxylate with MolForge

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Related Compounds

tert-butyl 7-(aminomethyl)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 121229340
(3R,5S)-9-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-9-azaspiro[4.5]decane-3-carboxylic acid
CID 97111514
tert-butyl 7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 146272659
tert-butyl 3-(N'-hydroxycarbamimidoyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 86657867
6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-2-carboxylate
CID 134129306
6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.5]nonane-2-carboxylate
CID 91927722
tert-butyl (3S)-3-bromo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 41417340
tert-butyl 2-amino-5-azaspiro[2.3]hexane-5-carboxylate
CID 83831540
3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-7-carboxylate
CID 74420433
tert-butyl 7-(1,2-oxazol-3-ylcarbamoylamino)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 154764940
tert-butyl 7-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 177152407
tert-butyl 8-amino-6,10-dioxa-2-azaspiro[4.6]undecane-2-carboxylate
CID 178200490

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxa-2-azaspiro[3.4]octane-7-carboxylate?
The IUPAC name of sodium 2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxa-2-azaspiro[3.4]octane-7-carboxylate (CID 122440040) is sodium 2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxa-2-azaspiro[3.4]octane-7-carboxylate.
What is the SMILES notation for sodium 2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxa-2-azaspiro[3.4]octane-7-carboxylate?
The canonical SMILES for sodium 2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxa-2-azaspiro[3.4]octane-7-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(C(=O)[O-])CO2)C1.[Na+].
What is the InChIKey of sodium 2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxa-2-azaspiro[3.4]octane-7-carboxylate?
The InChIKey is VROTVSAZVUZUMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19NO5.Na/c1-11(2,3)18-10(16)13-6-12(7-13)4-8(5-17-12)9(14)15;/h8H,4-7H2,1-3H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxa-2-azaspiro[3.4]octane-7-carboxylate?
sodium 2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxa-2-azaspiro[3.4]octane-7-carboxylate has a molecular weight of 279.27 g/mol, XLogP of -3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxa-2-azaspiro[3.4]octane-7-carboxylate is sourced from PubChem (CID 122440040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).