6-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C16H17NO5 — CID 2900992

IUPAC6-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCc1ccc2c(c1)OCO2
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/h1-2,5-7,11-12H,3-4,8-9H2,(H,17,18)(H,19,20)
InChIKeyHHAAIAYQIHCDFL-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.70
Rot. Bonds4

About 6-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 2900992) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID2900992
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name6-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCc1ccc2c(c1)OCO2
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/h1-2,5-7,11-12H,3-4,8-9H2,(H,17,18)(H,19,20)
InChIKeyHHAAIAYQIHCDFL-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 2900992) is 6-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is HHAAIAYQIHCDFL-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/h1-2,5-7,11-12H,3-4,8-9H2,(H,17,18)(H,19,20).
What are the key properties of 6-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 303.31 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2900992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).