(6R,7R)-3-(acetyloxymethyl)-7-[[4-(aminomethyl)piperidin-1-yl]methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H24N4O5S — CID 22815179

About (6R,7R)-3-(acetyloxymethyl)-7-[[4-(aminomethyl)piperidin-1-yl]methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[4-(aminomethyl)piperidin-1-yl]methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22815179) has the molecular formula C17H24N4O5S and a molecular weight of 396.47 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[4-(aminomethyl)piperidin-1-yl]methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-[[4-(aminomethyl)piperidin-1-yl]methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22815179
• Molecular Formula: C17H24N4O5S
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.15
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[4-(aminomethyl)piperidin-1-yl]methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](/N=C/N3CCC(CN)CC3)[C@H]2SC1
• InChI: InChI=1S/C17H24N4O5S/c1-10(22)26-7-12-8-27-16-13(15(23)21(16)14(12)17(24)25)19-9-20-4-2-11(6-18)3-5-20/h9,11,13,16H,2-8,18H2,1H3,(H,24,25)/b19-9+/t13-,16-/m1/s1
• InChIKey: DGAODQWZQUINND-PMNRFVMOSA-N
• XLogP: -0.13
• TPSA: 125.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[4-(aminomethyl)piperidin-1-yl]methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[4-(aminomethyl)piperidin-1-yl]methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22815179) is (6R,7R)-3-(acetyloxymethyl)-7-[[4-(aminomethyl)piperidin-1-yl]methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[[4-(aminomethyl)piperidin-1-yl]methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[4-(aminomethyl)piperidin-1-yl]methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](/N=C/N3CCC(CN)CC3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[4-(aminomethyl)piperidin-1-yl]methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is DGAODQWZQUINND-PMNRFVMOSA-N. The full InChI is InChI=1S/C17H24N4O5S/c1-10(22)26-7-12-8-27-16-13(15(23)21(16)14(12)17(24)25)19-9-20-4-2-11(6-18)3-5-20/h9,11,13,16H,2-8,18H2,1H3,(H,24,25)/b19-9+/t13-,16-/m1/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[4-(aminomethyl)piperidin-1-yl]methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-7-[[4-(aminomethyl)piperidin-1-yl]methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 396.47 g/mol, XLogP of -0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[4-(aminomethyl)piperidin-1-yl]methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22815179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).