7-(5-methoxycarbonyl-2-methylfuran-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C14H17NO7S — CID 122072358

IUPAC7-(5-methoxycarbonyl-2-methylfuran-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)c1cc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)c(C)o1
InChIInChI=1S/C14H17NO7S/c1-7-12(6-11(22-7)14(18)21-2)23(19,20)15-8-3-4-10(15)9(5-8)13(16)17/h6,8-10H,3-5H2,1-2H3,(H,16,17)
InChIKeyOXYRQIIAGMRAGT-UHFFFAOYSA-N
MW343.36 g/mol
LogP1.00
Rot. Bonds4

About 7-(5-methoxycarbonyl-2-methylfuran-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(5-methoxycarbonyl-2-methylfuran-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072358) has the molecular formula C14H17NO7S and a molecular weight of 343.36 g/mol. Its IUPAC name is 7-(5-methoxycarbonyl-2-methylfuran-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(5-methoxycarbonyl-2-methylfuran-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072358
Molecular FormulaC14H17NO7S
Molecular Weight343.36 g/mol
Exact Mass343.07
IUPAC Name7-(5-methoxycarbonyl-2-methylfuran-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)c1cc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)c(C)o1
InChIInChI=1S/C14H17NO7S/c1-7-12(6-11(22-7)14(18)21-2)23(19,20)15-8-3-4-10(15)9(5-8)13(16)17/h6,8-10H,3-5H2,1-2H3,(H,16,17)
InChIKeyOXYRQIIAGMRAGT-UHFFFAOYSA-N
XLogP1.00
TPSA114.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(5-methoxycarbonyl-2-methylfuran-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(5-methoxycarbonyl-2-methylfuran-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072358) is 7-(5-methoxycarbonyl-2-methylfuran-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(5-methoxycarbonyl-2-methylfuran-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(5-methoxycarbonyl-2-methylfuran-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is COC(=O)c1cc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)c(C)o1.
What is the InChIKey of 7-(5-methoxycarbonyl-2-methylfuran-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is OXYRQIIAGMRAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO7S/c1-7-12(6-11(22-7)14(18)21-2)23(19,20)15-8-3-4-10(15)9(5-8)13(16)17/h6,8-10H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 7-(5-methoxycarbonyl-2-methylfuran-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(5-methoxycarbonyl-2-methylfuran-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 343.36 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-methoxycarbonyl-2-methylfuran-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).