sodium 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C8H10NNaO5S — CID 23691718

IUPACsodium 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)C(C(=O)[O-])N2C(=O)CC2S1(=O)=O.[Na+]
InChIInChI=1S/C8H11NO5S.Na/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14;/h5-6H,3H2,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyNKZMPZCWBSWAOX-UHFFFAOYSA-M
MW255.23 g/mol
LogP-5.13
Rot. Bonds1

About sodium 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23691718) has the molecular formula C8H10NNaO5S and a molecular weight of 255.23 g/mol. Its IUPAC name is sodium 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23691718
Molecular FormulaC8H10NNaO5S
Molecular Weight255.23 g/mol
Exact Mass255.02
IUPAC Namesodium 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)C(C(=O)[O-])N2C(=O)CC2S1(=O)=O.[Na+]
InChIInChI=1S/C8H11NO5S.Na/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14;/h5-6H,3H2,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyNKZMPZCWBSWAOX-UHFFFAOYSA-M
XLogP-5.13
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-5.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze sodium 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

Sulbactam
CID 130313
Sulbactam Sodium
CID 23663973
Sulbactam Pivoxil
CID 9997821
Pivoxil Sulbactam
CID 50491
6,6-Dibromopenicillanic acid sulfone
CID 1427720
(2S,5R,6R)-6-Hydroxymethyl-3,3-dimethyl-4,4,7-trioxo-4lambda*6*-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid
CID 9852179
sodium (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 53323066
Penicillanic Acid
CID 6891
BL-P 2013
CID 23707052
(2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 91937850
(2S,5R,6S)-6-Mercaptomethyl-3,3-dimethyl-4,4,7-trioxo-4lambda*6*-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid
CID 9948373
(2S,5R,6R)-6-Mercaptomethyl-3,3-dimethyl-4,4,7-trioxo-4lambda*6*-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid
CID 44275088

Frequently Asked Questions

What is the IUPAC name of sodium 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23691718) is sodium 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)C(C(=O)[O-])N2C(=O)CC2S1(=O)=O.[Na+].
What is the InChIKey of sodium 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is NKZMPZCWBSWAOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11NO5S.Na/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14;/h5-6H,3H2,1-2H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 255.23 g/mol, XLogP of -5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23691718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).