3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C15H15NO6 — CID 2887460

IUPAC3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H15NO6/c17-14(12-9-3-4-10(22-9)13(12)15(18)19)16-7-1-2-8-11(5-7)21-6-20-8/h1-2,5,9-10,12-13H,3-4,6H2,(H,16,17)(H,18,19)
InChIKeyGZIZQJIGTHWOFL-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.23
Rot. Bonds3

About 3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 2887460) has the molecular formula C15H15NO6 and a molecular weight of 305.29 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID2887460
Molecular FormulaC15H15NO6
Molecular Weight305.29 g/mol
Exact Mass305.09
IUPAC Name3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H15NO6/c17-14(12-9-3-4-10(22-9)13(12)15(18)19)16-7-1-2-8-11(5-7)21-6-20-8/h1-2,5,9-10,12-13H,3-4,6H2,(H,16,17)(H,18,19)
InChIKeyGZIZQJIGTHWOFL-UHFFFAOYSA-N
XLogP1.23
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R,3R,4R)-3-[(3-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 6359767
(1R,2S,3S,4R)-3-[(4-iodophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124577960
(1R,2S,3R,4R)-3-[(4-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99721968
(1S,2R,3R,4S)-3-[(3-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98211961
(1R,2S,3S,4R)-3-[(3-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124535972
(1S,2R,3R,4S)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98140520
(1R,2R,3R,4S)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557832
(1S,2R,3S,4R)-3-[(4-carbamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 51706423
(1R,2S,3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27510989
(1S,2S,3R,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98293033
(1S,2S,3S,4R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51418234
(1S,2R,3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98118784

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 2887460) is 3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GZIZQJIGTHWOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO6/c17-14(12-9-3-4-10(22-9)13(12)15(18)19)16-7-1-2-8-11(5-7)21-6-20-8/h1-2,5,9-10,12-13H,3-4,6H2,(H,16,17)(H,18,19).
What are the key properties of 3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 305.29 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 2887460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).