methyl 3-[[4-(difluoromethoxy)benzoyl]-methylamino]propanoate

C13H15F2NO4 — CID 61032347

IUPACmethyl 3-[[4-(difluoromethoxy)benzoyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H15F2NO4/c1-16(8-7-11(17)19-2)12(18)9-3-5-10(6-4-9)20-13(14)15/h3-6,13H,7-8H2,1-2H3
InChIKeyBWPIEVOJBJAMEQ-UHFFFAOYSA-N
MW287.26 g/mol
LogP1.92
Rot. Bonds6

About methyl 3-[[4-(difluoromethoxy)benzoyl]-methylamino]propanoate

methyl 3-[[4-(difluoromethoxy)benzoyl]-methylamino]propanoate (PubChem CID 61032347) has the molecular formula C13H15F2NO4 and a molecular weight of 287.26 g/mol. Its IUPAC name is methyl 3-[[4-(difluoromethoxy)benzoyl]-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(difluoromethoxy)benzoyl]-methylamino]propanoate
PubChem CID61032347
Molecular FormulaC13H15F2NO4
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Namemethyl 3-[[4-(difluoromethoxy)benzoyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H15F2NO4/c1-16(8-7-11(17)19-2)12(18)9-3-5-10(6-4-9)20-13(14)15/h3-6,13H,7-8H2,1-2H3
InChIKeyBWPIEVOJBJAMEQ-UHFFFAOYSA-N
XLogP1.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4-methoxybenzoyl)-methylamino]propanoate
CID 54980118
4-(difluoromethoxy)-N-(3-hydroxybutyl)-N-methylbenzamide
CID 115673441
methyl 3-[methyl-(4-prop-2-enoxybenzoyl)amino]propanoate
CID 61031962
N-(5-aminopentyl)-4-(difluoromethoxy)-N-methylbenzamide
CID 107206523
methyl 3-[methyl-(4-pyrrol-1-ylbenzoyl)amino]propanoate
CID 61031076
methyl 3-[(3-fluoro-4-methylbenzoyl)-methylamino]propanoate
CID 54979810
methyl 3-[methyl-(6-oxo-1H-pyridine-3-carbonyl)amino]propanoate
CID 54980402
4-(difluoromethoxy)-N,N-bis(2-hydroxyethyl)benzamide
CID 60653738
methyl 3-[(3-chloro-4-methylbenzoyl)-methylamino]propanoate
CID 63195175
4-(difluoromethoxy)-N-[3-(dimethylamino)propyl]benzamide
CID 14959961
methyl 3-[(6-chloropyridine-3-carbonyl)-methylamino]propanoate
CID 55031186
4-(difluoromethoxy)-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]benzamide
CID 70751227

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(difluoromethoxy)benzoyl]-methylamino]propanoate?
The IUPAC name of methyl 3-[[4-(difluoromethoxy)benzoyl]-methylamino]propanoate (CID 61032347) is methyl 3-[[4-(difluoromethoxy)benzoyl]-methylamino]propanoate.
What is the SMILES notation for methyl 3-[[4-(difluoromethoxy)benzoyl]-methylamino]propanoate?
The canonical SMILES for methyl 3-[[4-(difluoromethoxy)benzoyl]-methylamino]propanoate is COC(=O)CCN(C)C(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of methyl 3-[[4-(difluoromethoxy)benzoyl]-methylamino]propanoate?
The InChIKey is BWPIEVOJBJAMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4/c1-16(8-7-11(17)19-2)12(18)9-3-5-10(6-4-9)20-13(14)15/h3-6,13H,7-8H2,1-2H3.
What are the key properties of methyl 3-[[4-(difluoromethoxy)benzoyl]-methylamino]propanoate?
methyl 3-[[4-(difluoromethoxy)benzoyl]-methylamino]propanoate has a molecular weight of 287.26 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(difluoromethoxy)benzoyl]-methylamino]propanoate is sourced from PubChem (CID 61032347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).