sodium 8-benzyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylate

C17H18NNaO4 — CID 23667540

IUPACsodium 8-benzyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylate
SMILESCC1=C(C(=O)[O-])C2(CCN(Cc3ccccc3)CC2)OC1=O.[Na+]
InChIInChI=1S/C17H19NO4.Na/c1-12-14(15(19)20)17(22-16(12)21)7-9-18(10-8-17)11-13-5-3-2-4-6-13;/h2-6H,7-11H2,1H3,(H,19,20);/q;+1/p-1
InChIKeyHHMBXDDUIXZQGO-UHFFFAOYSA-M
MW323.32 g/mol
LogP-2.35
Rot. Bonds3

About sodium 8-benzyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylate

sodium 8-benzyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylate (PubChem CID 23667540) has the molecular formula C17H18NNaO4 and a molecular weight of 323.32 g/mol. Its IUPAC name is sodium 8-benzyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylate.

Molecular Properties

Compound Namesodium 8-benzyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylate
PubChem CID23667540
Molecular FormulaC17H18NNaO4
Molecular Weight323.32 g/mol
Exact Mass323.11
IUPAC Namesodium 8-benzyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylate
SMILESCC1=C(C(=O)[O-])C2(CCN(Cc3ccccc3)CC2)OC1=O.[Na+]
InChIInChI=1S/C17H19NO4.Na/c1-12-14(15(19)20)17(22-16(12)21)7-9-18(10-8-17)11-13-5-3-2-4-6-13;/h2-6H,7-11H2,1H3,(H,19,20);/q;+1/p-1
InChIKeyHHMBXDDUIXZQGO-UHFFFAOYSA-M
XLogP-2.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 5-2.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 8-benzyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylate?
The IUPAC name of sodium 8-benzyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylate (CID 23667540) is sodium 8-benzyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylate.
What is the SMILES notation for sodium 8-benzyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylate?
The canonical SMILES for sodium 8-benzyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylate is CC1=C(C(=O)[O-])C2(CCN(Cc3ccccc3)CC2)OC1=O.[Na+].
What is the InChIKey of sodium 8-benzyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylate?
The InChIKey is HHMBXDDUIXZQGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19NO4.Na/c1-12-14(15(19)20)17(22-16(12)21)7-9-18(10-8-17)11-13-5-3-2-4-6-13;/h2-6H,7-11H2,1H3,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 8-benzyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylate?
sodium 8-benzyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylate has a molecular weight of 323.32 g/mol, XLogP of -2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-benzyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylate is sourced from PubChem (CID 23667540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).