3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C9H10O5 — CID 549409

IUPAC3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)C1C2C=CC(O2)C1C(=O)O
InChIInChI=1S/C9H10O5/c1-13-9(12)7-5-3-2-4(14-5)6(7)8(10)11/h2-7H,1H3,(H,10,11)
InChIKeyFQFNYXKATGMXCK-UHFFFAOYSA-N
MW198.17 g/mol
LogP-0.19
Rot. Bonds2

About 3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 549409) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is 3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID549409
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)C1C2C=CC(O2)C1C(=O)O
InChIInChI=1S/C9H10O5/c1-13-9(12)7-5-3-2-4(14-5)6(7)8(10)11/h2-7H,1H3,(H,10,11)
InChIKeyFQFNYXKATGMXCK-UHFFFAOYSA-N
XLogP-0.19
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Disodium (endo,endo)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 156594023
methyl (1R,2S,3R,4S)-3-(methoxycarbonylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102576630
3-butan-2-yloxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23518095
(1R,2S,3S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124579379
diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102122255
(1S,2R,3S,4R)-3-phenylmethoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11288818
azane;(1S,4R)-3-carbamoyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 166639964
(2R,3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59622439
(1S,2R,3R,4S)-3-[(4-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98123638
bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid;7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 159135500
3-[[3-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-2,2-dimethylpropyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 5154795
(1R,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124716341

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 549409) is 3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COC(=O)C1C2C=CC(O2)C1C(=O)O.
What is the InChIKey of 3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is FQFNYXKATGMXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-13-9(12)7-5-3-2-4(14-5)6(7)8(10)11/h2-7H,1H3,(H,10,11).
What are the key properties of 3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 198.17 g/mol, XLogP of -0.19, 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]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 549409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).