(5R,6S)-3-(4,5-dihydroimidazol-1-ylmethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C13H17N3O4 — CID 57126279

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

(5R,6S)-3-(4,5-dihydroimidazol-1-ylmethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57126279) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (5R,6S)-3-(4,5-dihydroimidazol-1-ylmethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-3-(4,5-dihydroimidazol-1-ylmethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 57126279
• Molecular Formula: C13H17N3O4
• Molecular Weight: 279.30 g/mol
• Exact Mass: 279.12
• IUPAC Name: (5R,6S)-3-(4,5-dihydroimidazol-1-ylmethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-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(CN3C=NCC3)C[C@H]12
• InChI: InChI=1S/C13H17N3O4/c1-7(17)10-9-4-8(5-15-3-2-14-6-15)11(13(19)20)16(9)12(10)18/h6-7,9-10,17H,2-5H2,1H3,(H,19,20)/t7-,9-,10-/m1/s1
• InChIKey: ZVSOCLICFZULJC-SZEHBUNVSA-N
• XLogP: -0.72
• TPSA: 93.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	279.30
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5R,6S)-3-(4,5-dihydroimidazol-1-ylmethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57126279) is (5R,6S)-3-(4,5-dihydroimidazol-1-ylmethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (5R,6S)-3-(4,5-dihydroimidazol-1-ylmethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-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(CN3C=NCC3)C[C@H]12.

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

The InChIKey is ZVSOCLICFZULJC-SZEHBUNVSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-7(17)10-9-4-8(5-15-3-2-14-6-15)11(13(19)20)16(9)12(10)18/h6-7,9-10,17H,2-5H2,1H3,(H,19,20)/t7-,9-,10-/m1/s1.

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

(5R,6S)-3-(4,5-dihydroimidazol-1-ylmethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of -0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-(4,5-dihydroimidazol-1-ylmethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 57126279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).