sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[3-(methylcarbamoyloxy)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C17H17N2NaO6 — CID 23686362

About sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[3-(methylcarbamoyloxy)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[3-(methylcarbamoyloxy)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23686362) has the molecular formula C17H17N2NaO6 and a molecular weight of 368.32 g/mol. Its IUPAC name is sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[3-(methylcarbamoyloxy)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[3-(methylcarbamoyloxy)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 23686362
• Molecular Formula: C17H17N2NaO6
• Molecular Weight: 368.32 g/mol
• Exact Mass: 368.10
• IUPAC Name: sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[3-(methylcarbamoyloxy)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CNC(=O)Oc1cccc(C2=C(C(=O)[O-])N3C(=O)[C@@H]([C@@H](C)O)[C@H]3C2)c1.[Na+]
• InChI: InChI=1S/C17H18N2O6.Na/c1-8(20)13-12-7-11(14(16(22)23)19(12)15(13)21)9-4-3-5-10(6-9)25-17(24)18-2;/h3-6,8,12-13,20H,7H2,1-2H3,(H,18,24)(H,22,23);/q;+1/p-1/t8-,12-,13+;/m1./s1
• InChIKey: GIUBIDPDGYTSBL-MGPVIYPGSA-M
• XLogP: -3.52
• TPSA: 119.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.32
LogP ≤ 5	-3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[3-(methylcarbamoyloxy)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[3-(methylcarbamoyloxy)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23686362) is sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[3-(methylcarbamoyloxy)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[3-(methylcarbamoyloxy)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[3-(methylcarbamoyloxy)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CNC(=O)Oc1cccc(C2=C(C(=O)[O-])N3C(=O)[C@@H]([C@@H](C)O)[C@H]3C2)c1.[Na+].

What is the InChIKey of sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[3-(methylcarbamoyloxy)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is GIUBIDPDGYTSBL-MGPVIYPGSA-M. The full InChI is InChI=1S/C17H18N2O6.Na/c1-8(20)13-12-7-11(14(16(22)23)19(12)15(13)21)9-4-3-5-10(6-9)25-17(24)18-2;/h3-6,8,12-13,20H,7H2,1-2H3,(H,18,24)(H,22,23);/q;+1/p-1/t8-,12-,13+;/m1./s1.

What are the key properties of sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[3-(methylcarbamoyloxy)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[3-(methylcarbamoyloxy)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 368.32 g/mol, XLogP of -3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[3-(methylcarbamoyloxy)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23686362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).