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

C21H28ClN3O9S — CID 88660038

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

1-butanoyloxyethyl (6S)-7-[(4-chloro-2-ethoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88660038) has the molecular formula C21H28ClN3O9S and a molecular weight of 533.99 g/mol. Its IUPAC name is 1-butanoyloxyethyl (6S)-7-[(4-chloro-2-ethoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-butanoyloxyethyl (6S)-7-[(4-chloro-2-ethoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88660038
• Molecular Formula: C21H28ClN3O9S
• Molecular Weight: 533.99 g/mol
• Exact Mass: 533.12
• IUPAC Name: 1-butanoyloxyethyl (6S)-7-[(4-chloro-2-ethoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCCC(=O)OC(C)OC(=O)C1=C(COC)CS[C@H]2C(NC(=O)C(=NOCC)C(=O)CCl)C(=O)N12
• InChI: InChI=1S/C21H28ClN3O9S/c1-5-7-14(27)33-11(3)34-21(30)17-12(9-31-4)10-35-20-16(19(29)25(17)20)23-18(28)15(13(26)8-22)24-32-6-2/h11,16,20H,5-10H2,1-4H3,(H,23,28)/t11?,16?,20-/m0/s1
• InChIKey: FFWMIUXNUCHGAR-YZVLFUERSA-N
• XLogP: 0.72
• TPSA: 149.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.99
LogP ≤ 5	0.72
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-butanoyloxyethyl (6S)-7-[(4-chloro-2-ethoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 1-butanoyloxyethyl (6S)-7-[(4-chloro-2-ethoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88660038) is 1-butanoyloxyethyl (6S)-7-[(4-chloro-2-ethoxyimino-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-butanoyloxyethyl (6S)-7-[(4-chloro-2-ethoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 1-butanoyloxyethyl (6S)-7-[(4-chloro-2-ethoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCC(=O)OC(C)OC(=O)C1=C(COC)CS[C@H]2C(NC(=O)C(=NOCC)C(=O)CCl)C(=O)N12.

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

The InChIKey is FFWMIUXNUCHGAR-YZVLFUERSA-N. The full InChI is InChI=1S/C21H28ClN3O9S/c1-5-7-14(27)33-11(3)34-21(30)17-12(9-31-4)10-35-20-16(19(29)25(17)20)23-18(28)15(13(26)8-22)24-32-6-2/h11,16,20H,5-10H2,1-4H3,(H,23,28)/t11?,16?,20-/m0/s1.

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

1-butanoyloxyethyl (6S)-7-[(4-chloro-2-ethoxyimino-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 0.72, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butanoyloxyethyl (6S)-7-[(4-chloro-2-ethoxyimino-3-oxobutanoyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88660038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).