methyl 3-[(2-methoxyacetyl)-(2,2,2-trifluoroethyl)amino]propanoate

C9H14F3NO4 — CID 60795256

IUPACmethyl 3-[(2-methoxyacetyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOCC(=O)N(CCC(=O)OC)CC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-16-5-7(14)13(6-9(10,11)12)4-3-8(15)17-2/h3-6H2,1-2H3
InChIKeyUCKCYEBCKOXRJT-UHFFFAOYSA-N
MW257.21 g/mol
LogP0.59
Rot. Bonds6

About methyl 3-[(2-methoxyacetyl)-(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[(2-methoxyacetyl)-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 60795256) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is methyl 3-[(2-methoxyacetyl)-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-methoxyacetyl)-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID60795256
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Namemethyl 3-[(2-methoxyacetyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOCC(=O)N(CCC(=O)OC)CC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-16-5-7(14)13(6-9(10,11)12)4-3-8(15)17-2/h3-6H2,1-2H3
InChIKeyUCKCYEBCKOXRJT-UHFFFAOYSA-N
XLogP0.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Dimethyloxallylglycine, N-pentafluoropropionyl-
CID 91694168
N-(2,2,2-trifluoroethyl)-N-ethyl-acetoxyacetamide
CID 13090850
2-[2-[Methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethoxy]acetate
CID 140799711
Methyl 3-[ethyl(2-methoxyethyl)amino]-2,2-difluoro-3-oxopropanoate
CID 142304070
3-[(2-Ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoic acid
CID 155340816
Tert-butyl 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 155341204
Methyl 3-[(2-ethoxyacetyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 60794009
2-[2-[(3-Methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]acetic acid
CID 61327678
Ethyl 2-oxo-2-[propyl(2,2,2-trifluoroethyl)amino]acetate
CID 61607439
Ethyl 2-[methyl(3,3,3-trifluoropropyl)amino]-2-oxoacetate
CID 65531823
Methyl 4-(3,3,3-trifluoropropanoyl)morpholine-2-carboxylate
CID 78925972
Methyl 4-(2,2,2-trifluoroacetyl)morpholine-2-carboxylate
CID 78927206

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methoxyacetyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[(2-methoxyacetyl)-(2,2,2-trifluoroethyl)amino]propanoate (CID 60795256) is methyl 3-[(2-methoxyacetyl)-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(2-methoxyacetyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(2-methoxyacetyl)-(2,2,2-trifluoroethyl)amino]propanoate is COCC(=O)N(CCC(=O)OC)CC(F)(F)F.
What is the InChIKey of methyl 3-[(2-methoxyacetyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is UCKCYEBCKOXRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-16-5-7(14)13(6-9(10,11)12)4-3-8(15)17-2/h3-6H2,1-2H3.
What are the key properties of methyl 3-[(2-methoxyacetyl)-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[(2-methoxyacetyl)-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 257.21 g/mol, XLogP of 0.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methoxyacetyl)-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 60795256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).