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

C16H16NNaO5 — CID 23697161

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

sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23697161) has the molecular formula C16H16NNaO5 and a molecular weight of 325.30 g/mol. Its IUPAC name is sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 23697161
• Molecular Formula: C16H16NNaO5
• Molecular Weight: 325.30 g/mol
• Exact Mass: 325.09
• IUPAC Name: sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[hydroxy(phenyl)methyl]-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(C(O)c3ccccc3)C[C@H]12.[Na+]
• InChI: InChI=1S/C16H17NO5.Na/c1-8(18)12-11-7-10(13(16(21)22)17(11)15(12)20)14(19)9-5-3-2-4-6-9;/h2-6,8,11-12,14,18-19H,7H2,1H3,(H,21,22);/q;+1/p-1/t8-,11-,12-,14?;/m1./s1
• InChIKey: CCMSNMOCQWWVQY-NVUKDZGLSA-M
• XLogP: -3.66
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.30
LogP ≤ 5	-3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23697161) is sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[hydroxy(phenyl)methyl]-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(C(O)c3ccccc3)C[C@H]12.[Na+].

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

The InChIKey is CCMSNMOCQWWVQY-NVUKDZGLSA-M. The full InChI is InChI=1S/C16H17NO5.Na/c1-8(18)12-11-7-10(13(16(21)22)17(11)15(12)20)14(19)9-5-3-2-4-6-9;/h2-6,8,11-12,14,18-19H,7H2,1H3,(H,21,22);/q;+1/p-1/t8-,11-,12-,14?;/m1./s1.

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

sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 325.30 g/mol, XLogP of -3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23697161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).