ethyl 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoate

C10H14F3NO4 — CID 126536712

IUPACethyl 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoate
SMILESC=CCOC(=O)NC(CC(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H14F3NO4/c1-3-5-18-9(16)14-7(6-10(11,12)13)8(15)17-4-2/h3,7H,1,4-6H2,2H3,(H,14,16)
InChIKeyVITSBVIZMYCYKM-UHFFFAOYSA-N
MW269.22 g/mol
LogP1.78
Rot. Bonds6

About ethyl 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoate

ethyl 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoate (PubChem CID 126536712) has the molecular formula C10H14F3NO4 and a molecular weight of 269.22 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoate
PubChem CID126536712
Molecular FormulaC10H14F3NO4
Molecular Weight269.22 g/mol
Exact Mass269.09
IUPAC Nameethyl 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoate
SMILESC=CCOC(=O)NC(CC(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H14F3NO4/c1-3-5-18-9(16)14-7(6-10(11,12)13)8(15)17-4-2/h3,7H,1,4-6H2,2H3,(H,14,16)
InChIKeyVITSBVIZMYCYKM-UHFFFAOYSA-N
XLogP1.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoate (CID 126536712) is ethyl 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoate is C=CCOC(=O)NC(CC(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoate?
The InChIKey is VITSBVIZMYCYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO4/c1-3-5-18-9(16)14-7(6-10(11,12)13)8(15)17-4-2/h3,7H,1,4-6H2,2H3,(H,14,16).
What are the key properties of ethyl 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoate?
ethyl 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoate has a molecular weight of 269.22 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-2-(prop-2-enoxycarbonylamino)butanoate is sourced from PubChem (CID 126536712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).