3-cyclopropyl-3-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid

C16H20O5 — CID 117472011

IUPAC3-cyclopropyl-3-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
SMILESCOCc1ccc2c(c1C(CC(=O)O)C1CC1)OCCO2
InChIInChI=1S/C16H20O5/c1-19-9-11-4-5-13-16(21-7-6-20-13)15(11)12(8-14(17)18)10-2-3-10/h4-5,10,12H,2-3,6-9H2,1H3,(H,17,18)
InChIKeyNFOQQHCOBPWKBN-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.57
Rot. Bonds6

About 3-cyclopropyl-3-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid

3-cyclopropyl-3-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid (PubChem CID 117472011) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-cyclopropyl-3-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
PubChem CID117472011
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name3-cyclopropyl-3-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
SMILESCOCc1ccc2c(c1C(CC(=O)O)C1CC1)OCCO2
InChIInChI=1S/C16H20O5/c1-19-9-11-4-5-13-16(21-7-6-20-13)15(11)12(8-14(17)18)10-2-3-10/h4-5,10,12H,2-3,6-9H2,1H3,(H,17,18)
InChIKeyNFOQQHCOBPWKBN-UHFFFAOYSA-N
XLogP2.57
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanol
CID 117321785
3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3-cyclopropylpropanoic acid
CID 117478019
3-[5-bromo-2-(methoxymethyl)phenyl]-3-cyclopropylpropanoic acid
CID 117498265
3-cyclopropyl-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117410116
2-[5-(methoxymethyl)-1,3-benzodioxol-4-yl]acetic acid
CID 117321473
5-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]pyrrolidine-3-carboxylic acid
CID 117473254
3-cyclopropyl-3-(2-methoxy-3,6-dimethylphenyl)propanoic acid
CID 117373940
5-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazole-3-carboxylic acid
CID 117470340
3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylpropanoic acid
CID 117481088
3-cyclopropyl-3-(3-ethyl-2-methoxy-6-propan-2-ylphenyl)propanoic acid
CID 117469299
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 84700626
3-cyclopropyl-3-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
CID 117410129

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid (CID 117472011) is 3-cyclopropyl-3-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid is COCc1ccc2c(c1C(CC(=O)O)C1CC1)OCCO2.
What is the InChIKey of 3-cyclopropyl-3-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid?
The InChIKey is NFOQQHCOBPWKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-19-9-11-4-5-13-16(21-7-6-20-13)15(11)12(8-14(17)18)10-2-3-10/h4-5,10,12H,2-3,6-9H2,1H3,(H,17,18).
What are the key properties of 3-cyclopropyl-3-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid?
3-cyclopropyl-3-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid has a molecular weight of 292.33 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid is sourced from PubChem (CID 117472011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).