methyl 2-[(2,6-difluorophenyl)methyl-[methoxy(methyl)amino]amino]prop-2-enoate

C13H16F2N2O3 — CID 167213476

IUPACmethyl 2-[(2,6-difluorophenyl)methyl-[methoxy(methyl)amino]amino]prop-2-enoate
SMILESC=C(C(=O)OC)N(Cc1c(F)cccc1F)N(C)OC
InChIInChI=1S/C13H16F2N2O3/c1-9(13(18)19-3)17(16(2)20-4)8-10-11(14)6-5-7-12(10)15/h5-7H,1,8H2,2-4H3
InChIKeyRUTLTZDAEZFZQG-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.86
Rot. Bonds6

About methyl 2-[(2,6-difluorophenyl)methyl-[methoxy(methyl)amino]amino]prop-2-enoate

methyl 2-[(2,6-difluorophenyl)methyl-[methoxy(methyl)amino]amino]prop-2-enoate (PubChem CID 167213476) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is methyl 2-[(2,6-difluorophenyl)methyl-[methoxy(methyl)amino]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2,6-difluorophenyl)methyl-[methoxy(methyl)amino]amino]prop-2-enoate
PubChem CID167213476
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Namemethyl 2-[(2,6-difluorophenyl)methyl-[methoxy(methyl)amino]amino]prop-2-enoate
SMILESC=C(C(=O)OC)N(Cc1c(F)cccc1F)N(C)OC
InChIInChI=1S/C13H16F2N2O3/c1-9(13(18)19-3)17(16(2)20-4)8-10-11(14)6-5-7-12(10)15/h5-7H,1,8H2,2-4H3
InChIKeyRUTLTZDAEZFZQG-UHFFFAOYSA-N
XLogP1.86
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,6-difluorophenyl)methyl-[methoxy(methyl)amino]amino]prop-2-enoate?
The IUPAC name of methyl 2-[(2,6-difluorophenyl)methyl-[methoxy(methyl)amino]amino]prop-2-enoate (CID 167213476) is methyl 2-[(2,6-difluorophenyl)methyl-[methoxy(methyl)amino]amino]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2,6-difluorophenyl)methyl-[methoxy(methyl)amino]amino]prop-2-enoate?
The canonical SMILES for methyl 2-[(2,6-difluorophenyl)methyl-[methoxy(methyl)amino]amino]prop-2-enoate is C=C(C(=O)OC)N(Cc1c(F)cccc1F)N(C)OC.
What is the InChIKey of methyl 2-[(2,6-difluorophenyl)methyl-[methoxy(methyl)amino]amino]prop-2-enoate?
The InChIKey is RUTLTZDAEZFZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-9(13(18)19-3)17(16(2)20-4)8-10-11(14)6-5-7-12(10)15/h5-7H,1,8H2,2-4H3.
What are the key properties of methyl 2-[(2,6-difluorophenyl)methyl-[methoxy(methyl)amino]amino]prop-2-enoate?
methyl 2-[(2,6-difluorophenyl)methyl-[methoxy(methyl)amino]amino]prop-2-enoate has a molecular weight of 286.28 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,6-difluorophenyl)methyl-[methoxy(methyl)amino]amino]prop-2-enoate is sourced from PubChem (CID 167213476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).