(6R)-7-[(4-chloro-3,3-diethoxy-2-methoxyiminobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H22ClN3O7S — CID 131712536

About (6R)-7-[(4-chloro-3,3-diethoxy-2-methoxyiminobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[(4-chloro-3,3-diethoxy-2-methoxyiminobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131712536) has the molecular formula C16H22ClN3O7S and a molecular weight of 435.89 g/mol. Its IUPAC name is (6R)-7-[(4-chloro-3,3-diethoxy-2-methoxyiminobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[(4-chloro-3,3-diethoxy-2-methoxyiminobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 131712536
• Molecular Formula: C16H22ClN3O7S
• Molecular Weight: 435.89 g/mol
• Exact Mass: 435.09
• IUPAC Name: (6R)-7-[(4-chloro-3,3-diethoxy-2-methoxyiminobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCOC(CCl)(OCC)C(=NOC)C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12
• InChI: InChI=1S/C16H22ClN3O7S/c1-4-26-16(8-17,27-5-2)11(19-25-3)12(21)18-10-13(22)20-9(15(23)24)6-7-28-14(10)20/h6,10,14H,4-5,7-8H2,1-3H3,(H,18,21)(H,23,24)/t10?,14-/m1/s1
• InChIKey: KQQAHMWJOOUTCG-LNUXAPHWSA-N
• XLogP: 0.37
• TPSA: 126.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.89
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[(4-chloro-3,3-diethoxy-2-methoxyiminobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[(4-chloro-3,3-diethoxy-2-methoxyiminobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131712536) is (6R)-7-[(4-chloro-3,3-diethoxy-2-methoxyiminobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[(4-chloro-3,3-diethoxy-2-methoxyiminobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[(4-chloro-3,3-diethoxy-2-methoxyiminobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCOC(CCl)(OCC)C(=NOC)C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12.

What is the InChIKey of (6R)-7-[(4-chloro-3,3-diethoxy-2-methoxyiminobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KQQAHMWJOOUTCG-LNUXAPHWSA-N. The full InChI is InChI=1S/C16H22ClN3O7S/c1-4-26-16(8-17,27-5-2)11(19-25-3)12(21)18-10-13(22)20-9(15(23)24)6-7-28-14(10)20/h6,10,14H,4-5,7-8H2,1-3H3,(H,18,21)(H,23,24)/t10?,14-/m1/s1.

What are the key properties of (6R)-7-[(4-chloro-3,3-diethoxy-2-methoxyiminobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[(4-chloro-3,3-diethoxy-2-methoxyiminobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 435.89 g/mol, XLogP of 0.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[(4-chloro-3,3-diethoxy-2-methoxyiminobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 131712536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).