3-[(3,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C16H19NO6 — CID 6466302

IUPAC3-[(3,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc1OC
InChIInChI=1S/C16H19NO6/c1-21-9-4-3-8(7-12(9)22-2)17-15(18)13-10-5-6-11(23-10)14(13)16(19)20/h3-4,7,10-11,13-14H,5-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyDHPRZEQLXRWFOD-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.52
Rot. Bonds5

About 3-[(3,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[(3,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 6466302) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID6466302
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name3-[(3,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc1OC
InChIInChI=1S/C16H19NO6/c1-21-9-4-3-8(7-12(9)22-2)17-15(18)13-10-5-6-11(23-10)14(13)16(19)20/h3-4,7,10-11,13-14H,5-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyDHPRZEQLXRWFOD-UHFFFAOYSA-N
XLogP1.52
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 6466302) is 3-[(3,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is COc1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is DHPRZEQLXRWFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6/c1-21-9-4-3-8(7-12(9)22-2)17-15(18)13-10-5-6-11(23-10)14(13)16(19)20/h3-4,7,10-11,13-14H,5-6H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(3,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(3,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 6466302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).