ethyl 2-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetate

C12H20F3NO4 — CID 61021192

IUPACethyl 2-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetate
SMILESCCOC(=O)CN(C(=O)CCOCC(F)(F)F)C(C)C
InChIInChI=1S/C12H20F3NO4/c1-4-20-11(18)7-16(9(2)3)10(17)5-6-19-8-12(13,14)15/h9H,4-8H2,1-3H3
InChIKeyOIOXMCLOFFTKCU-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.76
Rot. Bonds8

About ethyl 2-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetate

ethyl 2-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetate (PubChem CID 61021192) has the molecular formula C12H20F3NO4 and a molecular weight of 299.29 g/mol. Its IUPAC name is ethyl 2-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetate
PubChem CID61021192
Molecular FormulaC12H20F3NO4
Molecular Weight299.29 g/mol
Exact Mass299.13
IUPAC Nameethyl 2-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetate
SMILESCCOC(=O)CN(C(=O)CCOCC(F)(F)F)C(C)C
InChIInChI=1S/C12H20F3NO4/c1-4-20-11(18)7-16(9(2)3)10(17)5-6-19-8-12(13,14)15/h9H,4-8H2,1-3H3
InChIKeyOIOXMCLOFFTKCU-UHFFFAOYSA-N
XLogP1.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Sarcosine, n-pentafluoropropionyl-, propyl ester
CID 91730517
Threonine-Serine, N(alpha,epsilon)-trifluoroacetyl-N-O-permethyl derivative
CID 6429550
Butan-2-yl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
CID 592911
Butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
CID 592913
L-Alanine, N-methyl-N-(trifluoroacetyl)-, butyl ester
CID 22217129
L-Alanine, N-methyl-N-(trifluoroacetyl)-, 1-methylpropyl ester, (S)-
CID 90473383
ethane;methyl (2S)-2-[pentan-2-yl-(2,2,2-trifluoroacetyl)amino]propanoate
CID 141965162
Methyl 3-[ethyl(2-methoxyethyl)amino]-2,2-difluoro-3-oxopropanoate
CID 142304070
Ethyl 2-[(2-fluoroacetyl)-propan-2-ylamino]acetate
CID 170383647
butan-2-yl (2S)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
CID 22217128
2-[Methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
CID 43356205
Methyl 2-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetate
CID 43423880

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetate?
The IUPAC name of ethyl 2-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetate (CID 61021192) is ethyl 2-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetate is CCOC(=O)CN(C(=O)CCOCC(F)(F)F)C(C)C.
What is the InChIKey of ethyl 2-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetate?
The InChIKey is OIOXMCLOFFTKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4/c1-4-20-11(18)7-16(9(2)3)10(17)5-6-19-8-12(13,14)15/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 2-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetate?
ethyl 2-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetate has a molecular weight of 299.29 g/mol, XLogP of 1.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetate is sourced from PubChem (CID 61021192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).