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

C18H19N2NaO5 — CID 23672432

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

sodium (5R,6S)-3-[3-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23672432) has the molecular formula C18H19N2NaO5 and a molecular weight of 366.35 g/mol. Its IUPAC name is sodium (5R,6S)-3-[3-(ethylcarbamoyl)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-[3-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 23672432
• Molecular Formula: C18H19N2NaO5
• Molecular Weight: 366.35 g/mol
• Exact Mass: 366.12
• IUPAC Name: sodium (5R,6S)-3-[3-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CCNC(=O)c1cccc(C2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)c1.[Na+]
• InChI: InChI=1S/C18H20N2O5.Na/c1-3-19-16(22)11-6-4-5-10(7-11)12-8-13-14(9(2)21)17(23)20(13)15(12)18(24)25;/h4-7,9,13-14,21H,3,8H2,1-2H3,(H,19,22)(H,24,25);/q;+1/p-1/t9-,13-,14-;/m1./s1
• InChIKey: KIUGLVPVNIRRGF-JFJXAMKUSA-M
• XLogP: -3.49
• TPSA: 109.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.35
LogP ≤ 5	-3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of sodium (5R,6S)-3-[3-(ethylcarbamoyl)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-[3-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23672432) is sodium (5R,6S)-3-[3-(ethylcarbamoyl)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-[3-(ethylcarbamoyl)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-[3-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCNC(=O)c1cccc(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,6S)-3-[3-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is KIUGLVPVNIRRGF-JFJXAMKUSA-M. The full InChI is InChI=1S/C18H20N2O5.Na/c1-3-19-16(22)11-6-4-5-10(7-11)12-8-13-14(9(2)21)17(23)20(13)15(12)18(24)25;/h4-7,9,13-14,21H,3,8H2,1-2H3,(H,19,22)(H,24,25);/q;+1/p-1/t9-,13-,14-;/m1./s1.

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

sodium (5R,6S)-3-[3-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 366.35 g/mol, XLogP of -3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (5R,6S)-3-[3-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23672432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).