methyl 3-[(2,3-difluoropyridine-4-carbonyl)-methylamino]propanoate

C11H12F2N2O3 — CID 105381063

IUPACmethyl 3-[(2,3-difluoropyridine-4-carbonyl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)c1ccnc(F)c1F
InChIInChI=1S/C11H12F2N2O3/c1-15(6-4-8(16)18-2)11(17)7-3-5-14-10(13)9(7)12/h3,5H,4,6H2,1-2H3
InChIKeyVUQJYEHXBULJPX-UHFFFAOYSA-N
MW258.22 g/mol
LogP0.99
Rot. Bonds4

About methyl 3-[(2,3-difluoropyridine-4-carbonyl)-methylamino]propanoate

methyl 3-[(2,3-difluoropyridine-4-carbonyl)-methylamino]propanoate (PubChem CID 105381063) has the molecular formula C11H12F2N2O3 and a molecular weight of 258.22 g/mol. Its IUPAC name is methyl 3-[(2,3-difluoropyridine-4-carbonyl)-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2,3-difluoropyridine-4-carbonyl)-methylamino]propanoate
PubChem CID105381063
Molecular FormulaC11H12F2N2O3
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Namemethyl 3-[(2,3-difluoropyridine-4-carbonyl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)c1ccnc(F)c1F
InChIInChI=1S/C11H12F2N2O3/c1-15(6-4-8(16)18-2)11(17)7-3-5-14-10(13)9(7)12/h3,5H,4,6H2,1-2H3
InChIKeyVUQJYEHXBULJPX-UHFFFAOYSA-N
XLogP0.99
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[2-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]propanoate
CID 71683330
2,3-difluoro-N-methyl-N-pent-4-enylpyridine-4-carboxamide
CID 105381622
N-[2-(dimethylamino)-2-oxoethyl]-2,3-difluoro-N-methylpyridine-4-carboxamide
CID 105380365
methyl 3-[(2,6-dichloropyridine-3-carbonyl)-methylamino]propanoate
CID 106993631
2,3-difluoro-N-methyl-N-(1H-pyrazol-4-ylmethyl)pyridine-4-carboxamide
CID 105381264
2,3-difluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylpyridine-4-carboxamide
CID 105380806
2,3-difluoro-N-methyl-N-[(4-methylphenyl)methyl]pyridine-4-carboxamide
CID 105380304
N-[2-(tert-butylamino)-2-oxoethyl]-2,3-difluoro-N-methylpyridine-4-carboxamide
CID 105380465
2,3-difluoro-N-[(3-fluorophenyl)methyl]-N-methylpyridine-4-carboxamide
CID 105380305
2,3-difluoro-N-(2-methoxyethyl)pyridine-4-carboxamide
CID 105380129
N-(cyclobutylmethyl)-2,3-difluoro-N-methylpyridine-4-carboxamide
CID 105381168
methyl 3-[(6-chloropyridine-3-carbonyl)-methylamino]propanoate
CID 55031186

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,3-difluoropyridine-4-carbonyl)-methylamino]propanoate?
The IUPAC name of methyl 3-[(2,3-difluoropyridine-4-carbonyl)-methylamino]propanoate (CID 105381063) is methyl 3-[(2,3-difluoropyridine-4-carbonyl)-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(2,3-difluoropyridine-4-carbonyl)-methylamino]propanoate?
The canonical SMILES for methyl 3-[(2,3-difluoropyridine-4-carbonyl)-methylamino]propanoate is COC(=O)CCN(C)C(=O)c1ccnc(F)c1F.
What is the InChIKey of methyl 3-[(2,3-difluoropyridine-4-carbonyl)-methylamino]propanoate?
The InChIKey is VUQJYEHXBULJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3/c1-15(6-4-8(16)18-2)11(17)7-3-5-14-10(13)9(7)12/h3,5H,4,6H2,1-2H3.
What are the key properties of methyl 3-[(2,3-difluoropyridine-4-carbonyl)-methylamino]propanoate?
methyl 3-[(2,3-difluoropyridine-4-carbonyl)-methylamino]propanoate has a molecular weight of 258.22 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,3-difluoropyridine-4-carbonyl)-methylamino]propanoate is sourced from PubChem (CID 105381063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).