2-[(1S)-7-methoxycarbonyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]acetic acid

C11H12N4O9S — CID 68930519

IUPAC2-[(1S)-7-methoxycarbonyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]acetic acid
SMILESCOC(=O)C1c2nn(CC(=O)O)cc2[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H12N4O9S/c1-23-10(18)9-8-5(2-13(12-8)4-7(16)17)6-3-14(9)11(19)15(6)24-25(20,21)22/h2,6,9H,3-4H2,1H3,(H,16,17)(H,20,21,22)/t6-,9?/m1/s1
InChIKeyMTNWWTNWGNVRRS-VJSCVCEBSA-N
MW376.30 g/mol
LogP-1.29
Rot. Bonds5

About 2-[(1S)-7-methoxycarbonyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]acetic acid

2-[(1S)-7-methoxycarbonyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]acetic acid (PubChem CID 68930519) has the molecular formula C11H12N4O9S and a molecular weight of 376.30 g/mol. Its IUPAC name is 2-[(1S)-7-methoxycarbonyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-7-methoxycarbonyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]acetic acid
PubChem CID68930519
Molecular FormulaC11H12N4O9S
Molecular Weight376.30 g/mol
Exact Mass376.03
IUPAC Name2-[(1S)-7-methoxycarbonyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]acetic acid
SMILESCOC(=O)C1c2nn(CC(=O)O)cc2[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H12N4O9S/c1-23-10(18)9-8-5(2-13(12-8)4-7(16)17)6-3-14(9)11(19)15(6)24-25(20,21)22/h2,6,9H,3-4H2,1H3,(H,16,17)(H,20,21,22)/t6-,9?/m1/s1
InChIKeyMTNWWTNWGNVRRS-VJSCVCEBSA-N
XLogP-1.29
TPSA168.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-[(1S)-7-methoxycarbonyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]acetic acid?
The IUPAC name of 2-[(1S)-7-methoxycarbonyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]acetic acid (CID 68930519) is 2-[(1S)-7-methoxycarbonyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-7-methoxycarbonyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]acetic acid?
The canonical SMILES for 2-[(1S)-7-methoxycarbonyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]acetic acid is COC(=O)C1c2nn(CC(=O)O)cc2[C@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of 2-[(1S)-7-methoxycarbonyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]acetic acid?
The InChIKey is MTNWWTNWGNVRRS-VJSCVCEBSA-N. The full InChI is InChI=1S/C11H12N4O9S/c1-23-10(18)9-8-5(2-13(12-8)4-7(16)17)6-3-14(9)11(19)15(6)24-25(20,21)22/h2,6,9H,3-4H2,1H3,(H,16,17)(H,20,21,22)/t6-,9?/m1/s1.
What are the key properties of 2-[(1S)-7-methoxycarbonyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]acetic acid?
2-[(1S)-7-methoxycarbonyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]acetic acid has a molecular weight of 376.30 g/mol, XLogP of -1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-7-methoxycarbonyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]acetic acid is sourced from PubChem (CID 68930519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).