3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanoic acid

C13H15F2NO5 — CID 119138110

IUPAC3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cc2c(cc1OC(F)F)OCO2
InChIInChI=1S/C13H15F2NO5/c1-16(3-2-12(17)18)6-8-4-10-11(20-7-19-10)5-9(8)21-13(14)15/h4-5,13H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyFXLCCLKDKVWDHA-UHFFFAOYSA-N
MW303.26 g/mol
LogP1.92
Rot. Bonds7

About 3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanoic acid

3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanoic acid (PubChem CID 119138110) has the molecular formula C13H15F2NO5 and a molecular weight of 303.26 g/mol. Its IUPAC name is 3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanoic acid
PubChem CID119138110
Molecular FormulaC13H15F2NO5
Molecular Weight303.26 g/mol
Exact Mass303.09
IUPAC Name3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cc2c(cc1OC(F)F)OCO2
InChIInChI=1S/C13H15F2NO5/c1-16(3-2-12(17)18)6-8-4-10-11(20-7-19-10)5-9(8)21-13(14)15/h4-5,13H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyFXLCCLKDKVWDHA-UHFFFAOYSA-N
XLogP1.92
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-(2,4,5-trimethoxybenzyl)methanamine
CID 2249573
4,7-Dimethoxy-1,3-benzodioxole-5-methanamine
CID 42647358
(2-Benzo[1,3]dioxol-5-yl-ethyl)-(2,4,5-trimethoxy-benzyl)-amine
CID 24747582
6-[[[4-(Difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-1,3-benzodioxol-5-ol
CID 9205263
(2-Fluorobenzyl)[(6-methoxy-1,3-benzodioxol-5-yl)methyl](2-methoxyethyl)amine
CID 46998469
(3S*,4S*)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-propyl-3-pyrrolidinecarboxylic acid
CID 72872006
(3S*,4S*)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-propyl-3-pyrrolidinecarboxylic acid
CID 72931973
6-[2-(Dimethylamino)ethyl]-1,3-benzodioxol-5-ol;2,2,2-trifluoroacetic acid
CID 172450084
((6-(Difluoromethoxy)-1,3-dioxaindan-5-yl)methyl)(methyl)amine
CID 54594968
[1-[(7-Methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methanol
CID 2842904
6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzodioxol-5-ol
CID 4788422
3-Allyl-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine-3-carboxylic acid
CID 70764157

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanoic acid?
The IUPAC name of 3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanoic acid (CID 119138110) is 3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanoic acid is CN(CCC(=O)O)Cc1cc2c(cc1OC(F)F)OCO2.
What is the InChIKey of 3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanoic acid?
The InChIKey is FXLCCLKDKVWDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO5/c1-16(3-2-12(17)18)6-8-4-10-11(20-7-19-10)5-9(8)21-13(14)15/h4-5,13H,2-3,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanoic acid?
3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanoic acid has a molecular weight of 303.26 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 119138110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).