(6R,7R)-7-[[(2Z)-2-methoxyimino-3-oxobutanoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;yttrium

C18H23N4O6SY- — CID 58872622

About (6R,7R)-7-[[(2Z)-2-methoxyimino-3-oxobutanoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;yttrium

(6R,7R)-7-[[(2Z)-2-methoxyimino-3-oxobutanoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;yttrium (PubChem CID 58872622) has the molecular formula C18H23N4O6SY- and a molecular weight of 512.38 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-methoxyimino-3-oxobutanoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;yttrium.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-methoxyimino-3-oxobutanoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;yttrium
• PubChem CID: 58872622
• Molecular Formula: C18H23N4O6SY-
• Molecular Weight: 512.38 g/mol
• Exact Mass: 512.04
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-methoxyimino-3-oxobutanoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;yttrium
• SMILES: [CH2-]C(=O)/C(=N/OC)C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12.[Y]
• InChI: InChI=1S/C18H24N4O6S.Y/c1-10(23)12(20-28-3)15(24)19-13-16(25)21-14(18(26)27)11(9-29-17(13)21)8-22(2)6-4-5-7-22;/h13,17H,1,4-9H2,2-3H3,(H,19,24)(H,26,27);/p-1/b20-12-;/t13-,17-;/m1./s1
• InChIKey: POXVSDGKBUHQMP-OOOQTXDZSA-M
• XLogP: -1.97
• TPSA: 128.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.38
LogP ≤ 5	-1.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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,7R)-7-[[(2Z)-2-methoxyimino-3-oxobutanoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;yttrium?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-methoxyimino-3-oxobutanoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;yttrium (CID 58872622) is (6R,7R)-7-[[(2Z)-2-methoxyimino-3-oxobutanoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;yttrium.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-methoxyimino-3-oxobutanoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;yttrium?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-methoxyimino-3-oxobutanoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;yttrium is [CH2-]C(=O)/C(=N/OC)C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12.[Y].

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-methoxyimino-3-oxobutanoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;yttrium?

The InChIKey is POXVSDGKBUHQMP-OOOQTXDZSA-M. The full InChI is InChI=1S/C18H24N4O6S.Y/c1-10(23)12(20-28-3)15(24)19-13-16(25)21-14(18(26)27)11(9-29-17(13)21)8-22(2)6-4-5-7-22;/h13,17H,1,4-9H2,2-3H3,(H,19,24)(H,26,27);/p-1/b20-12-;/t13-,17-;/m1./s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-methoxyimino-3-oxobutanoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;yttrium?

(6R,7R)-7-[[(2Z)-2-methoxyimino-3-oxobutanoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;yttrium has a molecular weight of 512.38 g/mol, XLogP of -1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-methoxyimino-3-oxobutanoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;yttrium is sourced from PubChem (CID 58872622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).