tert-butyl N-[methyl-[C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-sulfooxycarbonimidoyl]amino]carbamate

C15H23N7O11S2 — CID 146585762

About tert-butyl N-[methyl-[C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-sulfooxycarbonimidoyl]amino]carbamate

tert-butyl N-[methyl-[C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-sulfooxycarbonimidoyl]amino]carbamate (PubChem CID 146585762) has the molecular formula C15H23N7O11S2 and a molecular weight of 541.52 g/mol. Its IUPAC name is tert-butyl N-[methyl-[C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-sulfooxycarbonimidoyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[methyl-[C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-sulfooxycarbonimidoyl]amino]carbamate
• PubChem CID: 146585762
• Molecular Formula: C15H23N7O11S2
• Molecular Weight: 541.52 g/mol
• Exact Mass: 541.09
• IUPAC Name: tert-butyl N-[methyl-[C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-sulfooxycarbonimidoyl]amino]carbamate
• SMILES: CN(NC(=O)OC(C)(C)C)C(=NOS(=O)(=O)O)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C15H23N7O11S2/c1-15(2,3)31-13(23)17-20(5)12(18-32-34(25,26)27)11-10-8(6-16-19(10)4)9-7-21(11)14(24)22(9)33-35(28,29)30/h6,9,11H,7H2,1-5H3,(H,17,23)(H,25,26,27)(H,28,29,30)/t9-,11-/m0/s1
• InChIKey: LAFJMCFLPKIXFO-ONGXEEELSA-N
• XLogP: -0.51
• TPSA: 222.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.52
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[methyl-[C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-sulfooxycarbonimidoyl]amino]carbamate?

The IUPAC name of tert-butyl N-[methyl-[C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-sulfooxycarbonimidoyl]amino]carbamate (CID 146585762) is tert-butyl N-[methyl-[C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-sulfooxycarbonimidoyl]amino]carbamate.

What is the SMILES notation for tert-butyl N-[methyl-[C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-sulfooxycarbonimidoyl]amino]carbamate?

The canonical SMILES for tert-butyl N-[methyl-[C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-sulfooxycarbonimidoyl]amino]carbamate is CN(NC(=O)OC(C)(C)C)C(=NOS(=O)(=O)O)[C@@H]1c2c(cnn2C)[C@@H]2CN1C(=O)N2OS(=O)(=O)O.

What is the InChIKey of tert-butyl N-[methyl-[C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-sulfooxycarbonimidoyl]amino]carbamate?

The InChIKey is LAFJMCFLPKIXFO-ONGXEEELSA-N. The full InChI is InChI=1S/C15H23N7O11S2/c1-15(2,3)31-13(23)17-20(5)12(18-32-34(25,26)27)11-10-8(6-16-19(10)4)9-7-21(11)14(24)22(9)33-35(28,29)30/h6,9,11H,7H2,1-5H3,(H,17,23)(H,25,26,27)(H,28,29,30)/t9-,11-/m0/s1.

What are the key properties of tert-butyl N-[methyl-[C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-sulfooxycarbonimidoyl]amino]carbamate?

tert-butyl N-[methyl-[C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-sulfooxycarbonimidoyl]amino]carbamate has a molecular weight of 541.52 g/mol, XLogP of -0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[methyl-[C-[(1R,7S)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-7-yl]-N-sulfooxycarbonimidoyl]amino]carbamate is sourced from PubChem (CID 146585762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).