3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid

C13H17F2NO4 — CID 60648152

IUPAC3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
SMILESCOc1cc(CN(C)CCC(=O)O)ccc1OC(F)F
InChIInChI=1S/C13H17F2NO4/c1-16(6-5-12(17)18)8-9-3-4-10(20-13(14)15)11(7-9)19-2/h3-4,7,13H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyWKLALTUQWSVQIJ-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.20
Rot. Bonds8

About 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid

3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid (PubChem CID 60648152) has the molecular formula C13H17F2NO4 and a molecular weight of 289.28 g/mol. Its IUPAC name is 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
PubChem CID60648152
Molecular FormulaC13H17F2NO4
Molecular Weight289.28 g/mol
Exact Mass289.11
IUPAC Name3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
SMILESCOc1cc(CN(C)CCC(=O)O)ccc1OC(F)F
InChIInChI=1S/C13H17F2NO4/c1-16(6-5-12(17)18)8-9-3-4-10(20-13(14)15)11(7-9)19-2/h3-4,7,13H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyWKLALTUQWSVQIJ-UHFFFAOYSA-N
XLogP2.20
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-phenylpropanamide
CID 46429061
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(3,4-difluorophenyl)propanamide
CID 55482218
4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 39366066
(1R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-1-phenylethanol
CID 2119815
(1S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-1-phenylethanol
CID 2119817
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-ethylamino]acetic acid
CID 61012005
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 9104719
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(2-methylphenyl)acetamide
CID 40712202
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(4-ethylphenyl)methyl-methylamino]acetamide
CID 8794511
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-N',N'-dipropylpentanediamide
CID 56550163
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 55409823
5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid
CID 114193865

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid?
The IUPAC name of 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid (CID 60648152) is 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid is COc1cc(CN(C)CCC(=O)O)ccc1OC(F)F.
What is the InChIKey of 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid?
The InChIKey is WKLALTUQWSVQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4/c1-16(6-5-12(17)18)8-9-3-4-10(20-13(14)15)11(7-9)19-2/h3-4,7,13H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid?
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid has a molecular weight of 289.28 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 60648152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).