3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C9H12O5 — CID 3044353

IUPAC3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)C1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C9H12O5/c1-13-9(12)7-5-3-2-4(14-5)6(7)8(10)11/h4-7H,2-3H2,1H3,(H,10,11)
InChIKeyRTYHOZSKZMLUKB-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.04
Rot. Bonds2

About 3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 3044353) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID3044353
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)C1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C9H12O5/c1-13-9(12)7-5-3-2-4(14-5)6(7)8(10)11/h4-7H,2-3H2,1H3,(H,10,11)
InChIKeyRTYHOZSKZMLUKB-UHFFFAOYSA-N
XLogP0.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 3044353) is 3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is COC(=O)C1C2CCC(O2)C1C(=O)O.
What is the InChIKey of 3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is RTYHOZSKZMLUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-13-9(12)7-5-3-2-4(14-5)6(7)8(10)11/h4-7H,2-3H2,1H3,(H,10,11).
What are the key properties of 3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 200.19 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 3044353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).