ethyl 2-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]acetate

C9H16F2N2O4 — CID 103082401

IUPACethyl 2-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCCOCC(F)F
InChIInChI=1S/C9H16F2N2O4/c1-2-17-8(14)5-13-9(15)12-3-4-16-6-7(10)11/h7H,2-6H2,1H3,(H2,12,13,15)
InChIKeyMGKXJRLTUYPTPM-UHFFFAOYSA-N
MW254.23 g/mol
LogP0.13
Rot. Bonds8

About ethyl 2-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]acetate

ethyl 2-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]acetate (PubChem CID 103082401) has the molecular formula C9H16F2N2O4 and a molecular weight of 254.23 g/mol. Its IUPAC name is ethyl 2-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]acetate
PubChem CID103082401
Molecular FormulaC9H16F2N2O4
Molecular Weight254.23 g/mol
Exact Mass254.11
IUPAC Nameethyl 2-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCCOCC(F)F
InChIInChI=1S/C9H16F2N2O4/c1-2-17-8(14)5-13-9(15)12-3-4-16-6-7(10)11/h7H,2-6H2,1H3,(H2,12,13,15)
InChIKeyMGKXJRLTUYPTPM-UHFFFAOYSA-N
XLogP0.13
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]acetate?
The IUPAC name of ethyl 2-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]acetate (CID 103082401) is ethyl 2-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]acetate?
The canonical SMILES for ethyl 2-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCCOCC(F)F.
What is the InChIKey of ethyl 2-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]acetate?
The InChIKey is MGKXJRLTUYPTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O4/c1-2-17-8(14)5-13-9(15)12-3-4-16-6-7(10)11/h7H,2-6H2,1H3,(H2,12,13,15).
What are the key properties of ethyl 2-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]acetate?
ethyl 2-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]acetate has a molecular weight of 254.23 g/mol, XLogP of 0.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,2-difluoroethoxy)ethylcarbamoylamino]acetate is sourced from PubChem (CID 103082401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).