1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H28ClN3O9S — CID 88660350

About 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88660350) has the molecular formula C21H28ClN3O9S and a molecular weight of 533.99 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88660350
• Molecular Formula: C21H28ClN3O9S
• Molecular Weight: 533.99 g/mol
• Exact Mass: 533.12
• IUPAC Name: 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COCC1=C(C(=O)OC(C)OC(=O)C(C)(C)C)N2C(=O)C(NC(=O)C(=NOC)C(=O)CCl)[C@@H]2SC1
• InChI: InChI=1S/C21H28ClN3O9S/c1-10(34-20(30)21(2,3)4)33-19(29)15-11(8-31-5)9-35-18-14(17(28)25(15)18)23-16(27)13(24-32-6)12(26)7-22/h10,14,18H,7-9H2,1-6H3,(H,23,27)/t10?,14?,18-/m0/s1
• InChIKey: KULYLQHBHMQMPB-LRAMAQCOSA-N
• XLogP: 0.58
• TPSA: 149.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.99
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88660350) is 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COCC1=C(C(=O)OC(C)OC(=O)C(C)(C)C)N2C(=O)C(NC(=O)C(=NOC)C(=O)CCl)[C@@H]2SC1.

What is the InChIKey of 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is KULYLQHBHMQMPB-LRAMAQCOSA-N. The full InChI is InChI=1S/C21H28ClN3O9S/c1-10(34-20(30)21(2,3)4)33-19(29)15-11(8-31-5)9-35-18-14(17(28)25(15)18)23-16(27)13(24-32-6)12(26)7-22/h10,14,18H,7-9H2,1-6H3,(H,23,27)/t10?,14?,18-/m0/s1.

What are the key properties of 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 533.99 g/mol, XLogP of 0.58, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethylpropanoyloxy)ethyl (6S)-7-[(4-chloro-2-methoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88660350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).