[(1S,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate

C12H13N3O7S — CID 69346182

IUPAC[(1S,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate
SMILESNC(=O)OC[C@H]1c2ccccc2[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H13N3O7S/c13-11(16)21-6-10-8-4-2-1-3-7(8)9-5-14(10)12(17)15(9)22-23(18,19)20/h1-4,9-10H,5-6H2,(H2,13,16)(H,18,19,20)/t9-,10+/m1/s1
InChIKeyFWGPKQOPVHXEDL-ZJUUUORDSA-N
MW343.32 g/mol
LogP0.35
Rot. Bonds4

About [(1S,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate

[(1S,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate (PubChem CID 69346182) has the molecular formula C12H13N3O7S and a molecular weight of 343.32 g/mol. Its IUPAC name is [(1S,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate.

Molecular Properties

Compound Name[(1S,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate
PubChem CID69346182
Molecular FormulaC12H13N3O7S
Molecular Weight343.32 g/mol
Exact Mass343.05
IUPAC Name[(1S,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate
SMILESNC(=O)OC[C@H]1c2ccccc2[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H13N3O7S/c13-11(16)21-6-10-8-4-2-1-3-7(8)9-5-14(10)12(17)15(9)22-23(18,19)20/h1-4,9-10H,5-6H2,(H2,13,16)(H,18,19,20)/t9-,10+/m1/s1
InChIKeyFWGPKQOPVHXEDL-ZJUUUORDSA-N
XLogP0.35
TPSA139.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate?
The IUPAC name of [(1S,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate (CID 69346182) is [(1S,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate.
What is the SMILES notation for [(1S,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate?
The canonical SMILES for [(1S,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate is NC(=O)OC[C@H]1c2ccccc2[C@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(1S,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate?
The InChIKey is FWGPKQOPVHXEDL-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H13N3O7S/c13-11(16)21-6-10-8-4-2-1-3-7(8)9-5-14(10)12(17)15(9)22-23(18,19)20/h1-4,9-10H,5-6H2,(H2,13,16)(H,18,19,20)/t9-,10+/m1/s1.
What are the key properties of [(1S,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate?
[(1S,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate has a molecular weight of 343.32 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate is sourced from PubChem (CID 69346182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).