prop-2-enyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C13H17NO5S — CID 14373937

About prop-2-enyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 14373937) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is prop-2-enyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 14373937
• Molecular Formula: C13H17NO5S
• Molecular Weight: 299.35 g/mol
• Exact Mass: 299.08
• IUPAC Name: prop-2-enyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C(COC)S[C@@H]2[C@H]([C@H](C)O)C(=O)N12
• InChI: InChI=1S/C13H17NO5S/c1-4-5-19-13(17)10-8(6-18-3)20-12-9(7(2)15)11(16)14(10)12/h4,7,9,12,15H,1,5-6H2,2-3H3/t7-,9+,12+/m0/s1
• InChIKey: KXZGDGJWWSBBBA-LPBBDHJYSA-N
• XLogP: 0.49
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	299.35
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 14373937) is prop-2-enyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for prop-2-enyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(COC)S[C@@H]2[C@H]([C@H](C)O)C(=O)N12.

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

The InChIKey is KXZGDGJWWSBBBA-LPBBDHJYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-4-5-19-13(17)10-8(6-18-3)20-12-9(7(2)15)11(16)14(10)12/h4,7,9,12,15H,1,5-6H2,2-3H3/t7-,9+,12+/m0/s1.

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

prop-2-enyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 14373937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).