(6S)-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H21Cl3N4O7S — CID 70523593

About (6S)-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70523593) has the molecular formula C17H21Cl3N4O7S and a molecular weight of 531.80 g/mol. Its IUPAC name is (6S)-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70523593
• Molecular Formula: C17H21Cl3N4O7S
• Molecular Weight: 531.80 g/mol
• Exact Mass: 530.02
• IUPAC Name: (6S)-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CN1CCN(C(=O)OCC2=C(C(=O)O)N3C(=O)C(NC(=O)OCC(Cl)(Cl)Cl)[C@@H]3SC2)CC1
• InChI: InChI=1S/C17H21Cl3N4O7S/c1-22-2-4-23(5-3-22)16(29)30-6-9-7-32-13-10(12(25)24(13)11(9)14(26)27)21-15(28)31-8-17(18,19)20/h10,13H,2-8H2,1H3,(H,21,28)(H,26,27)/t10?,13-/m0/s1
• InChIKey: HOZBUSLSXLENHT-HQVZTVAUSA-N
• XLogP: 1.09
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.80
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70523593) is (6S)-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CN1CCN(C(=O)OCC2=C(C(=O)O)N3C(=O)C(NC(=O)OCC(Cl)(Cl)Cl)[C@@H]3SC2)CC1.

What is the InChIKey of (6S)-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HOZBUSLSXLENHT-HQVZTVAUSA-N. The full InChI is InChI=1S/C17H21Cl3N4O7S/c1-22-2-4-23(5-3-22)16(29)30-6-9-7-32-13-10(12(25)24(13)11(9)14(26)27)21-15(28)31-8-17(18,19)20/h10,13H,2-8H2,1H3,(H,21,28)(H,26,27)/t10?,13-/m0/s1.

What are the key properties of (6S)-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 531.80 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70523593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).