3-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H17NO6 — CID 17379126

IUPAC3-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(NC(=O)C1C2C=CC(O2)C1C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO6/c1-8(9-2-3-10-13(6-9)23-7-22-10)18-16(19)14-11-4-5-12(24-11)15(14)17(20)21/h2-6,8,11-12,14-15H,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyGYMUAMRCBNXAOE-UHFFFAOYSA-N
MW331.32 g/mol
LogP1.25
Rot. Bonds4

About 3-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 17379126) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID17379126
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name3-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(NC(=O)C1C2C=CC(O2)C1C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO6/c1-8(9-2-3-10-13(6-9)23-7-22-10)18-16(19)14-11-4-5-12(24-11)15(14)17(20)21/h2-6,8,11-12,14-15H,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyGYMUAMRCBNXAOE-UHFFFAOYSA-N
XLogP1.25
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.25
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

4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672858
(1S,2R,3S,4S)-3-[[(1R)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98301253
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968
N-[1-(1,3-benzodioxol-5-yl)ethyl]piperidine-2-carboxamide
CID 43704400
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea
CID 47139460
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 134002034
N-[1-(1,3-benzodioxol-5-yl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119276718
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 38290576
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide
CID 62855008

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 17379126) is 3-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(NC(=O)C1C2C=CC(O2)C1C(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is GYMUAMRCBNXAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-8(9-2-3-10-13(6-9)23-7-22-10)18-16(19)14-11-4-5-12(24-11)15(14)17(20)21/h2-6,8,11-12,14-15H,7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 331.32 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 17379126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).