3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid

C14H15ClO4 — CID 117454351

IUPAC3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid
SMILESCc1c(C(CC(=O)O)C2CC2)cc2c(c1Cl)OCO2
InChIInChI=1S/C14H15ClO4/c1-7-9(10(5-12(16)17)8-2-3-8)4-11-14(13(7)15)19-6-18-11/h4,8,10H,2-3,5-6H2,1H3,(H,16,17)
InChIKeyKPQBEFOVRYZLRK-UHFFFAOYSA-N
MW282.72 g/mol
LogP3.35
Rot. Bonds4

About 3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid

3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid (PubChem CID 117454351) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is 3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid
PubChem CID117454351
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Name3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid
SMILESCc1c(C(CC(=O)O)C2CC2)cc2c(c1Cl)OCO2
InChIInChI=1S/C14H15ClO4/c1-7-9(10(5-12(16)17)8-2-3-8)4-11-14(13(7)15)19-6-18-11/h4,8,10H,2-3,5-6H2,1H3,(H,16,17)
InChIKeyKPQBEFOVRYZLRK-UHFFFAOYSA-N
XLogP3.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117410116
3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylpropanoic acid
CID 117481088
3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117397476
3-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid
CID 117478025
3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3-cyclopropylpropanoic acid
CID 117478019
3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-3-cyclopropylpropanoic acid
CID 117481176
3-cyclopropyl-3-(5-hydroxy-4-methoxy-2,3-dimethylphenyl)propanoic acid
CID 117415157
3-amino-3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117486124
2-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117358414
3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117356387
3-cyclopropyl-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid
CID 117446258
3-(3-chloro-4-hydroxy-5-methylphenyl)-3-cyclopropylpropanoic acid
CID 117389808

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid?
The IUPAC name of 3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid (CID 117454351) is 3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid is Cc1c(C(CC(=O)O)C2CC2)cc2c(c1Cl)OCO2.
What is the InChIKey of 3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid?
The InChIKey is KPQBEFOVRYZLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO4/c1-7-9(10(5-12(16)17)8-2-3-8)4-11-14(13(7)15)19-6-18-11/h4,8,10H,2-3,5-6H2,1H3,(H,16,17).
What are the key properties of 3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid?
3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid has a molecular weight of 282.72 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid is sourced from PubChem (CID 117454351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).