(6R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C14H18ClN3O7S — CID 173423105

About (6R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173423105) has the molecular formula C14H18ClN3O7S and a molecular weight of 407.83 g/mol. Its IUPAC name is (6R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173423105
• Molecular Formula: C14H18ClN3O7S
• Molecular Weight: 407.83 g/mol
• Exact Mass: 407.06
• IUPAC Name: (6R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: COCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOC)C(=O)CCl)C(=O)N2C1
• InChI: InChI=1S/C14H18ClN3O7S/c1-24-5-14(13(22)23)4-18-11(21)9(12(18)26-6-14)16-10(20)8(17-25-2)7(19)3-15/h9,12H,3-6H2,1-2H3,(H,16,20)(H,22,23)/t9?,12-,14?/m1/s1
• InChIKey: XXRMDVXKGJVXEP-VTGPFMDVSA-N
• XLogP: -1.09
• TPSA: 134.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.83
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173423105) is (6R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is COCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOC)C(=O)CCl)C(=O)N2C1.

What is the InChIKey of (6R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is XXRMDVXKGJVXEP-VTGPFMDVSA-N. The full InChI is InChI=1S/C14H18ClN3O7S/c1-24-5-14(13(22)23)4-18-11(21)9(12(18)26-6-14)16-10(20)8(17-25-2)7(19)3-15/h9,12H,3-6H2,1-2H3,(H,16,20)(H,22,23)/t9?,12-,14?/m1/s1.

What are the key properties of (6R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 407.83 g/mol, XLogP of -1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173423105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).