1-(1,3-benzodioxol-5-yl)-3-propan-2-ylcyclobutane-1-carboxylic acid

C15H18O4 — CID 65017280

IUPAC1-(1,3-benzodioxol-5-yl)-3-propan-2-ylcyclobutane-1-carboxylic acid
SMILESCC(C)C1CC(C(=O)O)(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C15H18O4/c1-9(2)10-6-15(7-10,14(16)17)11-3-4-12-13(5-11)19-8-18-12/h3-5,9-10H,6-8H2,1-2H3,(H,16,17)
InChIKeyWFOYZHAOKAGXDQ-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.80
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-propan-2-ylcyclobutane-1-carboxylic acid

1-(1,3-benzodioxol-5-yl)-3-propan-2-ylcyclobutane-1-carboxylic acid (PubChem CID 65017280) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-propan-2-ylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-propan-2-ylcyclobutane-1-carboxylic acid
PubChem CID65017280
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-propan-2-ylcyclobutane-1-carboxylic acid
SMILESCC(C)C1CC(C(=O)O)(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C15H18O4/c1-9(2)10-6-15(7-10,14(16)17)11-3-4-12-13(5-11)19-8-18-12/h3-5,9-10H,6-8H2,1-2H3,(H,16,17)
InChIKeyWFOYZHAOKAGXDQ-UHFFFAOYSA-N
XLogP2.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3,3-dimethylcyclobutane-1-carboxylic acid
CID 65000121
1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclobutane-1-carboxylic acid
CID 117442503
1-(2,2-dideuterio-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 59129454
1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(1,3-benzodioxol-5-yl)-N-(6-propan-2-yl-3-pyridinyl)cyclopropane-1-carboxamide;6-propan-2-ylpyridin-3-amine
CID 158182061
4-(1,3-benzodioxol-5-yl)oxane-4-carbonyl chloride
CID 172994841
(3R,5R)-5-(1,3-benzodioxol-5-yl)-3,5-dimethyloxolan-2-one
CID 101087163
1-(1,3-benzodioxol-5-yl)-N-(6-propan-2-yloxy-3-pyridinyl)cyclopentane-1-carboxamide
CID 100782943
bis[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone
CID 19973671
[1-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropyl]methanol
CID 116842630
1-(1,3-benzodioxol-5-yl)-N-ethyl-N-(3-methylphenyl)cyclopropane-1-carboxamide
CID 113198989
1-(1,3-benzodioxol-5-yl)-N-(4-methyl-3-phenylphenyl)cyclopropane-1-carboxamide
CID 59206481
(3S,5S)-1-acetyl-5-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)piperidine-3-carboxylic acid
CID 22872181

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-propan-2-ylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-propan-2-ylcyclobutane-1-carboxylic acid (CID 65017280) is 1-(1,3-benzodioxol-5-yl)-3-propan-2-ylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-propan-2-ylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-propan-2-ylcyclobutane-1-carboxylic acid is CC(C)C1CC(C(=O)O)(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-propan-2-ylcyclobutane-1-carboxylic acid?
The InChIKey is WFOYZHAOKAGXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-9(2)10-6-15(7-10,14(16)17)11-3-4-12-13(5-11)19-8-18-12/h3-5,9-10H,6-8H2,1-2H3,(H,16,17).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-propan-2-ylcyclobutane-1-carboxylic acid?
1-(1,3-benzodioxol-5-yl)-3-propan-2-ylcyclobutane-1-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 2.80, 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-5-yl)-3-propan-2-ylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 65017280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).