2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-propylamino]acetic acid

C14H17F2NO5 — CID 122039904

IUPAC2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1cc2c(cc1OC(F)F)OCO2
InChIInChI=1S/C14H17F2NO5/c1-2-3-17(7-13(18)19)6-9-4-11-12(21-8-20-11)5-10(9)22-14(15)16/h4-5,14H,2-3,6-8H2,1H3,(H,18,19)
InChIKeyPXBBBBSRNKOPDT-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.31
Rot. Bonds8

About 2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-propylamino]acetic acid

2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-propylamino]acetic acid (PubChem CID 122039904) has the molecular formula C14H17F2NO5 and a molecular weight of 317.29 g/mol. Its IUPAC name is 2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-propylamino]acetic acid
PubChem CID122039904
Molecular FormulaC14H17F2NO5
Molecular Weight317.29 g/mol
Exact Mass317.11
IUPAC Name2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1cc2c(cc1OC(F)F)OCO2
InChIInChI=1S/C14H17F2NO5/c1-2-3-17(7-13(18)19)6-9-4-11-12(21-8-20-11)5-10(9)22-14(15)16/h4-5,14H,2-3,6-8H2,1H3,(H,18,19)
InChIKeyPXBBBBSRNKOPDT-UHFFFAOYSA-N
XLogP2.31
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanoic acid
CID 119138110
4-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]butanoic acid
CID 119138111
3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanenitrile
CID 71873667
3-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpropanamide
CID 119333708
N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpiperidine-2-carboxamide;hydrochloride
CID 119333699
4-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylbutanamide;hydrochloride
CID 119333735
N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpiperidine-4-carboxamide
CID 119333712
(2S)-2-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyl-4-methylsulfanylbutanamide
CID 119333716
N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpiperidine-4-carboxamide;hydrochloride
CID 119333711
methyl 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-propylamino]acetate
CID 62013118
2-[carboxymethyl-[[2-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 63644790
2-(4-aminophenyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylacetamide;hydrochloride
CID 119801304

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-propylamino]acetic acid?
The IUPAC name of 2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-propylamino]acetic acid (CID 122039904) is 2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-propylamino]acetic acid.
What is the SMILES notation for 2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-propylamino]acetic acid?
The canonical SMILES for 2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-propylamino]acetic acid is CCCN(CC(=O)O)Cc1cc2c(cc1OC(F)F)OCO2.
What is the InChIKey of 2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-propylamino]acetic acid?
The InChIKey is PXBBBBSRNKOPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO5/c1-2-3-17(7-13(18)19)6-9-4-11-12(21-8-20-11)5-10(9)22-14(15)16/h4-5,14H,2-3,6-8H2,1H3,(H,18,19).
What are the key properties of 2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-propylamino]acetic acid?
2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-propylamino]acetic acid has a molecular weight of 317.29 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-propylamino]acetic acid is sourced from PubChem (CID 122039904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).