sodium (1S,10R)-9-acetyl-5-(methylcarbamoyloxymethyl)-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate

C14H16N3NaO6 — CID 67770111

IUPACsodium (1S,10R)-9-acetyl-5-(methylcarbamoyloxymethyl)-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
SMILESCNC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H]3[C@H]2C1CCN3C(C)=O.[Na+]
InChIInChI=1S/C14H17N3O6.Na/c1-6(18)16-4-3-7-8(5-23-14(22)15-2)10(13(20)21)17-9(7)11(16)12(17)19;/h7,9,11H,3-5H2,1-2H3,(H,15,22)(H,20,21);/q;+1/p-1/t7?,9-,11+;/m1./s1
InChIKeyQDIOHKRKZHGIKE-WDUBJPSGSA-M
MW345.29 g/mol
LogP-5.19
Rot. Bonds3

About sodium (1S,10R)-9-acetyl-5-(methylcarbamoyloxymethyl)-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate

sodium (1S,10R)-9-acetyl-5-(methylcarbamoyloxymethyl)-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate (PubChem CID 67770111) has the molecular formula C14H16N3NaO6 and a molecular weight of 345.29 g/mol. Its IUPAC name is sodium (1S,10R)-9-acetyl-5-(methylcarbamoyloxymethyl)-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate.

Molecular Properties

Compound Namesodium (1S,10R)-9-acetyl-5-(methylcarbamoyloxymethyl)-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
PubChem CID67770111
Molecular FormulaC14H16N3NaO6
Molecular Weight345.29 g/mol
Exact Mass345.09
IUPAC Namesodium (1S,10R)-9-acetyl-5-(methylcarbamoyloxymethyl)-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
SMILESCNC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H]3[C@H]2C1CCN3C(C)=O.[Na+]
InChIInChI=1S/C14H17N3O6.Na/c1-6(18)16-4-3-7-8(5-23-14(22)15-2)10(13(20)21)17-9(7)11(16)12(17)19;/h7,9,11H,3-5H2,1-2H3,(H,15,22)(H,20,21);/q;+1/p-1/t7?,9-,11+;/m1./s1
InChIKeyQDIOHKRKZHGIKE-WDUBJPSGSA-M
XLogP-5.19
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 5-5.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium (1S,10R)-9-acetyl-5-(methylcarbamoyloxymethyl)-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
The IUPAC name of sodium (1S,10R)-9-acetyl-5-(methylcarbamoyloxymethyl)-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate (CID 67770111) is sodium (1S,10R)-9-acetyl-5-(methylcarbamoyloxymethyl)-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate.
What is the SMILES notation for sodium (1S,10R)-9-acetyl-5-(methylcarbamoyloxymethyl)-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
The canonical SMILES for sodium (1S,10R)-9-acetyl-5-(methylcarbamoyloxymethyl)-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate is CNC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H]3[C@H]2C1CCN3C(C)=O.[Na+].
What is the InChIKey of sodium (1S,10R)-9-acetyl-5-(methylcarbamoyloxymethyl)-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
The InChIKey is QDIOHKRKZHGIKE-WDUBJPSGSA-M. The full InChI is InChI=1S/C14H17N3O6.Na/c1-6(18)16-4-3-7-8(5-23-14(22)15-2)10(13(20)21)17-9(7)11(16)12(17)19;/h7,9,11H,3-5H2,1-2H3,(H,15,22)(H,20,21);/q;+1/p-1/t7?,9-,11+;/m1./s1.
What are the key properties of sodium (1S,10R)-9-acetyl-5-(methylcarbamoyloxymethyl)-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
sodium (1S,10R)-9-acetyl-5-(methylcarbamoyloxymethyl)-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate has a molecular weight of 345.29 g/mol, XLogP of -5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1S,10R)-9-acetyl-5-(methylcarbamoyloxymethyl)-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate is sourced from PubChem (CID 67770111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).