ethyl 2-(oxetan-3-yl)-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate

C12H18F3NO3 — CID 123737708

IUPACethyl 2-(oxetan-3-yl)-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate
SMILESCCOC(=O)C(NCC=C(C)C(F)(F)F)C1COC1
InChIInChI=1S/C12H18F3NO3/c1-3-19-11(17)10(9-6-18-7-9)16-5-4-8(2)12(13,14)15/h4,9-10,16H,3,5-7H2,1-2H3
InChIKeyFNWAZLHPHHBDRN-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.66
Rot. Bonds6

About ethyl 2-(oxetan-3-yl)-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate

ethyl 2-(oxetan-3-yl)-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate (PubChem CID 123737708) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is ethyl 2-(oxetan-3-yl)-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-(oxetan-3-yl)-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate
PubChem CID123737708
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Nameethyl 2-(oxetan-3-yl)-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate
SMILESCCOC(=O)C(NCC=C(C)C(F)(F)F)C1COC1
InChIInChI=1S/C12H18F3NO3/c1-3-19-11(17)10(9-6-18-7-9)16-5-4-8(2)12(13,14)15/h4,9-10,16H,3,5-7H2,1-2H3
InChIKeyFNWAZLHPHHBDRN-UHFFFAOYSA-N
XLogP1.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(oxetan-3-yl)-2-((2,2,2-trifluoroethyl)amino)acetate
CID 137943345
methyl 2-(oxetan-3-yl)-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]acetate
CID 89976204
ethyl 2-(oxetan-3-yl)-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]acetate
CID 89976205
Methyl 2-(oxetan-3-yl)-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate
CID 123198444
Methyl 3-methyl-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]butanoate
CID 123842375
Ethyl 4-methoxy-3-methyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 116502073
Ethyl 2-(oxetan-3-yl)-2-[(2,2,2-trifluoroethyl)amino]acetate
CID 165891590
Tert-butyl 2-(oxetan-3-yl)-2-[(2,2,2-trifluoroethyl)amino]acetate
CID 165896133
Ethyl 2-(3-methylbut-2-enoylamino)-2-(oxetan-3-yl)acetate
CID 89976352
Methyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate
CID 116502078
Ethyl 4-methoxy-3-methyl-2-(prop-2-enylamino)butanoate
CID 116502079

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(oxetan-3-yl)-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate?
The IUPAC name of ethyl 2-(oxetan-3-yl)-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate (CID 123737708) is ethyl 2-(oxetan-3-yl)-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate.
What is the SMILES notation for ethyl 2-(oxetan-3-yl)-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate?
The canonical SMILES for ethyl 2-(oxetan-3-yl)-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate is CCOC(=O)C(NCC=C(C)C(F)(F)F)C1COC1.
What is the InChIKey of ethyl 2-(oxetan-3-yl)-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate?
The InChIKey is FNWAZLHPHHBDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-3-19-11(17)10(9-6-18-7-9)16-5-4-8(2)12(13,14)15/h4,9-10,16H,3,5-7H2,1-2H3.
What are the key properties of ethyl 2-(oxetan-3-yl)-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate?
ethyl 2-(oxetan-3-yl)-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate has a molecular weight of 281.27 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(oxetan-3-yl)-2-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]acetate is sourced from PubChem (CID 123737708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).