ethyl 2,2-difluoro-3-[methoxy(methyl)amino]propanoate

C7H13F2NO3 — CID 165462568

IUPACethyl 2,2-difluoro-3-[methoxy(methyl)amino]propanoate
SMILESCCOC(=O)C(F)(F)CN(C)OC
InChIInChI=1S/C7H13F2NO3/c1-4-13-6(11)7(8,9)5-10(2)12-3/h4-5H2,1-3H3
InChIKeyBPQUEIUPVLYKDR-UHFFFAOYSA-N
MW197.18 g/mol
LogP0.68
Rot. Bonds5

About ethyl 2,2-difluoro-3-[methoxy(methyl)amino]propanoate

ethyl 2,2-difluoro-3-[methoxy(methyl)amino]propanoate (PubChem CID 165462568) has the molecular formula C7H13F2NO3 and a molecular weight of 197.18 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-[methoxy(methyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-[methoxy(methyl)amino]propanoate
PubChem CID165462568
Molecular FormulaC7H13F2NO3
Molecular Weight197.18 g/mol
Exact Mass197.09
IUPAC Nameethyl 2,2-difluoro-3-[methoxy(methyl)amino]propanoate
SMILESCCOC(=O)C(F)(F)CN(C)OC
InChIInChI=1S/C7H13F2NO3/c1-4-13-6(11)7(8,9)5-10(2)12-3/h4-5H2,1-3H3
InChIKeyBPQUEIUPVLYKDR-UHFFFAOYSA-N
XLogP0.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.18
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(diethylamino)-2,2-difluoropropanoate
CID 165462846
ethyl 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoate
CID 165461961
ethyl 2,2-difluoro-4-methoxybutanoate
CID 154655517
ethyl 4-chloro-2,2-difluoro-4-oxobutanoate
CID 139536341
diethyl 2,2,9,9-tetrafluorodecanedioate
CID 10065200
ethyl 6,6,6-trifluoro-2,2-dimethyl-3-oxohexanoate
CID 79964069
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
1-O-ethyl 5-O-methyl 2,2-difluoro-4-iodopentanedioate
CID 153324086
ethyl 2,2-difluoro-3-methylsulfinylpropanoate
CID 165462653
ethyl 2,2-difluoro-5-oxoheptanoate
CID 102436729
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-[methoxy(methyl)amino]propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-[methoxy(methyl)amino]propanoate (CID 165462568) is ethyl 2,2-difluoro-3-[methoxy(methyl)amino]propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-[methoxy(methyl)amino]propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-[methoxy(methyl)amino]propanoate is CCOC(=O)C(F)(F)CN(C)OC.
What is the InChIKey of ethyl 2,2-difluoro-3-[methoxy(methyl)amino]propanoate?
The InChIKey is BPQUEIUPVLYKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO3/c1-4-13-6(11)7(8,9)5-10(2)12-3/h4-5H2,1-3H3.
What are the key properties of ethyl 2,2-difluoro-3-[methoxy(methyl)amino]propanoate?
ethyl 2,2-difluoro-3-[methoxy(methyl)amino]propanoate has a molecular weight of 197.18 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-[methoxy(methyl)amino]propanoate is sourced from PubChem (CID 165462568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).