sodium 3,3-dimethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

C8H10NNaO4 — CID 23699398

IUPACsodium 3,3-dimethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)OC2CC(=O)N2C1C(=O)[O-].[Na+]
InChIInChI=1S/C8H11NO4.Na/c1-8(2)6(7(11)12)9-4(10)3-5(9)13-8;/h5-6H,3H2,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyDVHSYLUJASKXOT-UHFFFAOYSA-M
MW207.16 g/mol
LogP-4.52
Rot. Bonds1

About sodium 3,3-dimethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium 3,3-dimethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23699398) has the molecular formula C8H10NNaO4 and a molecular weight of 207.16 g/mol. Its IUPAC name is sodium 3,3-dimethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium 3,3-dimethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23699398
Molecular FormulaC8H10NNaO4
Molecular Weight207.16 g/mol
Exact Mass207.05
IUPAC Namesodium 3,3-dimethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)OC2CC(=O)N2C1C(=O)[O-].[Na+]
InChIInChI=1S/C8H11NO4.Na/c1-8(2)6(7(11)12)9-4(10)3-5(9)13-8;/h5-6H,3H2,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyDVHSYLUJASKXOT-UHFFFAOYSA-M
XLogP-4.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.16
LogP ≤ 5-4.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 3,3-dimethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium 3,3-dimethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23699398) is sodium 3,3-dimethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium 3,3-dimethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium 3,3-dimethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)OC2CC(=O)N2C1C(=O)[O-].[Na+].
What is the InChIKey of sodium 3,3-dimethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is DVHSYLUJASKXOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11NO4.Na/c1-8(2)6(7(11)12)9-4(10)3-5(9)13-8;/h5-6H,3H2,1-2H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 3,3-dimethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium 3,3-dimethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 207.16 g/mol, XLogP of -4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,3-dimethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23699398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).