3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H19NO6 — CID 6470067

IUPAC3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(CNC(=O)C2C3C=CC(O3)C2C(=O)O)cc1OC
InChIInChI=1S/C17H19NO6/c1-22-10-4-3-9(7-13(10)23-2)8-18-16(19)14-11-5-6-12(24-11)15(14)17(20)21/h3-7,11-12,14-15H,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyDHHWEPGTFPRICA-UHFFFAOYSA-N
MW333.34 g/mol
LogP0.97
Rot. Bonds6

About 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 6470067) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID6470067
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(CNC(=O)C2C3C=CC(O3)C2C(=O)O)cc1OC
InChIInChI=1S/C17H19NO6/c1-22-10-4-3-9(7-13(10)23-2)8-18-16(19)14-11-5-6-12(24-11)15(14)17(20)21/h3-7,11-12,14-15H,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyDHHWEPGTFPRICA-UHFFFAOYSA-N
XLogP0.97
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R,4R)-3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11900848
(1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557910
(1S,2R,3S,4R)-3-(benzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869079
(1R,2R,3R,4S)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1294276
(1S,2S,3S,4R)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11922455
N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide
CID 78158837
trans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6957823
(3,4-dimethoxyphenyl)methylcarbamothioic S-acid
CID 115169922
(1R,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124716341
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108984830
1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62097486
1-N-[(3,4-dimethoxyphenyl)methyl]-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130474

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 6470067) is 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1ccc(CNC(=O)C2C3C=CC(O3)C2C(=O)O)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DHHWEPGTFPRICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-22-10-4-3-9(7-13(10)23-2)8-18-16(19)14-11-5-6-12(24-11)15(14)17(20)21/h3-7,11-12,14-15H,8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 333.34 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 6470067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).