(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C18H18N2O5 — CID 10521246

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10521246) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 10521246
• Molecular Formula: C18H18N2O5
• Molecular Weight: 342.35 g/mol
• Exact Mass: 342.12
• IUPAC Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CC(c4ccccc4)=NO3)C[C@H]12
• InChI: InChI=1S/C18H18N2O5/c1-9(21)15-13-7-11(16(18(23)24)20(13)17(15)22)14-8-12(19-25-14)10-5-3-2-4-6-10/h2-6,9,13-15,21H,7-8H2,1H3,(H,23,24)/t9-,13-,14-,15-/m1/s1
• InChIKey: IDOADJHUNAYYGH-SEWBAHNZSA-N
• XLogP: 1.13
• TPSA: 99.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.35
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10521246) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CC(c4ccccc4)=NO3)C[C@H]12.

What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is IDOADJHUNAYYGH-SEWBAHNZSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-9(21)15-13-7-11(16(18(23)24)20(13)17(15)22)14-8-12(19-25-14)10-5-3-2-4-6-10/h2-6,9,13-15,21H,7-8H2,1H3,(H,23,24)/t9-,13-,14-,15-/m1/s1.

What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 342.35 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10521246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).