2-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohexene-1-carboxylic acid

C16H17NO5 — CID 2812905

IUPAC2-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)NCc2ccc3c(c2)OCO3)CCCC1
InChIInChI=1S/C16H17NO5/c18-15(11-3-1-2-4-12(11)16(19)20)17-8-10-5-6-13-14(7-10)22-9-21-13/h5-7H,1-4,8-9H2,(H,17,18)(H,19,20)
InChIKeyGZFJNPHDIKTELK-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.99
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohexene-1-carboxylic acid

2-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohexene-1-carboxylic acid (PubChem CID 2812905) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohexene-1-carboxylic acid
PubChem CID2812905
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name2-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)NCc2ccc3c(c2)OCO3)CCCC1
InChIInChI=1S/C16H17NO5/c18-15(11-3-1-2-4-12(11)16(19)20)17-8-10-5-6-13-14(7-10)22-9-21-13/h5-7H,1-4,8-9H2,(H,17,18)(H,19,20)
InChIKeyGZFJNPHDIKTELK-UHFFFAOYSA-N
XLogP1.99
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
5-amino-N-(1,3-benzodioxol-5-ylmethyl)furan-2-carboxamide
CID 82344120
1-amino-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide
CID 39058403
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147
2-(azocan-1-ium-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 8583734
N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethylfuran-2-carboxamide
CID 110697623
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohexene-1-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohexene-1-carboxylic acid (CID 2812905) is 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohexene-1-carboxylic acid is O=C(O)C1=C(C(=O)NCc2ccc3c(c2)OCO3)CCCC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohexene-1-carboxylic acid?
The InChIKey is GZFJNPHDIKTELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c18-15(11-3-1-2-4-12(11)16(19)20)17-8-10-5-6-13-14(7-10)22-9-21-13/h5-7H,1-4,8-9H2,(H,17,18)(H,19,20).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohexene-1-carboxylic acid?
2-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohexene-1-carboxylic acid has a molecular weight of 303.31 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 2812905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).