1-(1,3-benzodioxol-4-ylmethyl)cyclopropane-1-carboxylic acid

C12H12O4 — CID 83822299

IUPAC1-(1,3-benzodioxol-4-ylmethyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Cc2cccc3c2OCO3)CC1
InChIInChI=1S/C12H12O4/c13-11(14)12(4-5-12)6-8-2-1-3-9-10(8)16-7-15-9/h1-3H,4-7H2,(H,13,14)
InChIKeyBFFSYZKBLMWMMR-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.82
Rot. Bonds3

About 1-(1,3-benzodioxol-4-ylmethyl)cyclopropane-1-carboxylic acid

1-(1,3-benzodioxol-4-ylmethyl)cyclopropane-1-carboxylic acid (PubChem CID 83822299) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-4-ylmethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-4-ylmethyl)cyclopropane-1-carboxylic acid
PubChem CID83822299
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name1-(1,3-benzodioxol-4-ylmethyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Cc2cccc3c2OCO3)CC1
InChIInChI=1S/C12H12O4/c13-11(14)12(4-5-12)6-8-2-1-3-9-10(8)16-7-15-9/h1-3H,4-7H2,(H,13,14)
InChIKeyBFFSYZKBLMWMMR-UHFFFAOYSA-N
XLogP1.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-N-(1,3-benzodioxol-4-ylmethyl)cyclopentane-1-carboxamide
CID 61212288
4-(bromomethyl)-1,3-benzodioxole
CID 22505967
2-(1,3-benzodioxol-4-yl)acetaldehyde
CID 23424128
4-amino-N-(1,3-benzodioxol-4-ylmethyl)oxane-4-carboxamide
CID 115294563
N-(1,3-benzodioxol-4-ylmethyl)-4-hydroxybutanamide
CID 79192354
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
1-benzylcyclopropane-1-carboxylic acid
CID 562561
6-(1,3-benzodioxol-4-ylmethylamino)-6-oxohexanoic acid
CID 61211522
2-amino-3-(1,3-benzodioxol-4-ylmethylamino)propanoic acid
CID 103243083
N-(1,3-benzodioxol-4-ylmethyl)-5-hydroxypentanamide
CID 79209486
N-(3-acetamidophenyl)-2-(1,3-benzodioxol-4-yl)acetamide
CID 110861232
1-[[2-(furan-2-yl)phenyl]methyl]cyclopropane-1-carboxylic acid
CID 167810738

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-4-ylmethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(1,3-benzodioxol-4-ylmethyl)cyclopropane-1-carboxylic acid (CID 83822299) is 1-(1,3-benzodioxol-4-ylmethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-4-ylmethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(1,3-benzodioxol-4-ylmethyl)cyclopropane-1-carboxylic acid is O=C(O)C1(Cc2cccc3c2OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-4-ylmethyl)cyclopropane-1-carboxylic acid?
The InChIKey is BFFSYZKBLMWMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c13-11(14)12(4-5-12)6-8-2-1-3-9-10(8)16-7-15-9/h1-3H,4-7H2,(H,13,14).
What are the key properties of 1-(1,3-benzodioxol-4-ylmethyl)cyclopropane-1-carboxylic acid?
1-(1,3-benzodioxol-4-ylmethyl)cyclopropane-1-carboxylic acid has a molecular weight of 220.22 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-4-ylmethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 83822299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).