sodium (5R,6S)-3-[4-(formamidomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C17H17N2NaO5 — CID 58844529

About sodium (5R,6S)-3-[4-(formamidomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (5R,6S)-3-[4-(formamidomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58844529) has the molecular formula C17H17N2NaO5 and a molecular weight of 352.32 g/mol. Its IUPAC name is sodium (5R,6S)-3-[4-(formamidomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (5R,6S)-3-[4-(formamidomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 58844529
• Molecular Formula: C17H17N2NaO5
• Molecular Weight: 352.32 g/mol
• Exact Mass: 352.10
• IUPAC Name: sodium (5R,6S)-3-[4-(formamidomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(CNC=O)cc3)C[C@H]12.[Na+]
• InChI: InChI=1S/C17H18N2O5.Na/c1-9(21)14-13-6-12(15(17(23)24)19(13)16(14)22)11-4-2-10(3-5-11)7-18-8-20;/h2-5,8-9,13-14,21H,6-7H2,1H3,(H,18,20)(H,23,24);/q;+1/p-1/t9-,13-,14-;/m1./s1
• InChIKey: VFJQTIZNJWMAKQ-JFJXAMKUSA-M
• XLogP: -3.99
• TPSA: 109.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.32
LogP ≤ 5	-3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (5R,6S)-3-[4-(formamidomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of sodium (5R,6S)-3-[4-(formamidomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58844529) is sodium (5R,6S)-3-[4-(formamidomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for sodium (5R,6S)-3-[4-(formamidomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for sodium (5R,6S)-3-[4-(formamidomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(CNC=O)cc3)C[C@H]12.[Na+].

What is the InChIKey of sodium (5R,6S)-3-[4-(formamidomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is VFJQTIZNJWMAKQ-JFJXAMKUSA-M. The full InChI is InChI=1S/C17H18N2O5.Na/c1-9(21)14-13-6-12(15(17(23)24)19(13)16(14)22)11-4-2-10(3-5-11)7-18-8-20;/h2-5,8-9,13-14,21H,6-7H2,1H3,(H,18,20)(H,23,24);/q;+1/p-1/t9-,13-,14-;/m1./s1.

What are the key properties of sodium (5R,6S)-3-[4-(formamidomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

sodium (5R,6S)-3-[4-(formamidomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 352.32 g/mol, XLogP of -3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (5R,6S)-3-[4-(formamidomethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58844529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).