methyl 3-[(2,6-difluoro-3-methylbenzoyl)-methylamino]-2-methylpropanoate

C14H17F2NO3 — CID 82815569

IUPACmethyl 3-[(2,6-difluoro-3-methylbenzoyl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)C(=O)c1c(F)ccc(C)c1F
InChIInChI=1S/C14H17F2NO3/c1-8-5-6-10(15)11(12(8)16)13(18)17(3)7-9(2)14(19)20-4/h5-6,9H,7H2,1-4H3
InChIKeyXTZXYUBHQVJCPS-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.15
Rot. Bonds4

About methyl 3-[(2,6-difluoro-3-methylbenzoyl)-methylamino]-2-methylpropanoate

methyl 3-[(2,6-difluoro-3-methylbenzoyl)-methylamino]-2-methylpropanoate (PubChem CID 82815569) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is methyl 3-[(2,6-difluoro-3-methylbenzoyl)-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2,6-difluoro-3-methylbenzoyl)-methylamino]-2-methylpropanoate
PubChem CID82815569
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Namemethyl 3-[(2,6-difluoro-3-methylbenzoyl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)C(=O)c1c(F)ccc(C)c1F
InChIInChI=1S/C14H17F2NO3/c1-8-5-6-10(15)11(12(8)16)13(18)17(3)7-9(2)14(19)20-4/h5-6,9H,7H2,1-4H3
InChIKeyXTZXYUBHQVJCPS-UHFFFAOYSA-N
XLogP2.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(2-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 61052680
methyl 3-[(2,6-dichlorobenzoyl)-methylamino]-2-methylpropanoate
CID 55008393
methyl 3-[(3-bromo-4-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 103707468
N-(1-aminopropan-2-yl)-2,6-difluoro-N,3-dimethylbenzamide
CID 113426493
methyl 2-methyl-3-[methyl-(3-methylfuran-2-carbonyl)amino]propanoate
CID 55008207
methyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 79035725
methyl 2,6-difluoro-3-methylbenzoate
CID 55255639
methyl 2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoate
CID 82799828
methyl 3-[(3,5-dimethylbenzoyl)-methylamino]-2-methylpropanoate
CID 55007974
methyl 3-[(3-bromo-5-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 55008265
N-(2-chloroethyl)-2,6-difluoro-3-methyl-N-propan-2-ylbenzamide
CID 82816222
methyl 3-[(3-chlorobenzoyl)-methylamino]-2-methylpropanoate
CID 55008439

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,6-difluoro-3-methylbenzoyl)-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(2,6-difluoro-3-methylbenzoyl)-methylamino]-2-methylpropanoate (CID 82815569) is methyl 3-[(2,6-difluoro-3-methylbenzoyl)-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(2,6-difluoro-3-methylbenzoyl)-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(2,6-difluoro-3-methylbenzoyl)-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)C(=O)c1c(F)ccc(C)c1F.
What is the InChIKey of methyl 3-[(2,6-difluoro-3-methylbenzoyl)-methylamino]-2-methylpropanoate?
The InChIKey is XTZXYUBHQVJCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-8-5-6-10(15)11(12(8)16)13(18)17(3)7-9(2)14(19)20-4/h5-6,9H,7H2,1-4H3.
What are the key properties of methyl 3-[(2,6-difluoro-3-methylbenzoyl)-methylamino]-2-methylpropanoate?
methyl 3-[(2,6-difluoro-3-methylbenzoyl)-methylamino]-2-methylpropanoate has a molecular weight of 285.29 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,6-difluoro-3-methylbenzoyl)-methylamino]-2-methylpropanoate is sourced from PubChem (CID 82815569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).