methyl 3-methoxy-2-phenyl-2-(2,2,2-trifluoroethylamino)propanoate

C13H16F3NO3 — CID 103464928

IUPACmethyl 3-methoxy-2-phenyl-2-(2,2,2-trifluoroethylamino)propanoate
SMILESCOCC(NCC(F)(F)F)(C(=O)OC)c1ccccc1
InChIInChI=1S/C13H16F3NO3/c1-19-9-12(11(18)20-2,17-8-13(14,15)16)10-6-4-3-5-7-10/h3-7,17H,8-9H2,1-2H3
InChIKeyTZWQMNPXERQVAI-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.85
Rot. Bonds6

About methyl 3-methoxy-2-phenyl-2-(2,2,2-trifluoroethylamino)propanoate

methyl 3-methoxy-2-phenyl-2-(2,2,2-trifluoroethylamino)propanoate (PubChem CID 103464928) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is methyl 3-methoxy-2-phenyl-2-(2,2,2-trifluoroethylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-methoxy-2-phenyl-2-(2,2,2-trifluoroethylamino)propanoate
PubChem CID103464928
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Namemethyl 3-methoxy-2-phenyl-2-(2,2,2-trifluoroethylamino)propanoate
SMILESCOCC(NCC(F)(F)F)(C(=O)OC)c1ccccc1
InChIInChI=1S/C13H16F3NO3/c1-19-9-12(11(18)20-2,17-8-13(14,15)16)10-6-4-3-5-7-10/h3-7,17H,8-9H2,1-2H3
InChIKeyTZWQMNPXERQVAI-UHFFFAOYSA-N
XLogP1.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-methoxy-2-phenyl-2-(prop-2-enylamino)propanoate
CID 103464935
ethyl 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 60997877
2-phenyl-2-(2,2,2-trifluoroethylamino)butanoic acid
CID 60997859
3-methoxy-2-(4-methylanilino)-2-phenylpropanoic acid
CID 103464838
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
methyl 2-(benzylamino)-2,3-diphenylpropanoate
CID 113225267
methyl 2-benzyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 79008502
methyl 4-methyl-2-phenyl-2-(prop-2-ynylamino)pentanoate
CID 62365289
methyl (2R)-2-(methoxymethyl)-2-methyl-3-trityloxypropanoate
CID 124849278
methyl 2-phenyl-2-(propan-2-ylamino)butanoate
CID 60786838
3-methoxy-2-(2-methylanilino)-2-phenylpropanoic acid
CID 103464846
methyl 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-2-methylpropanoate
CID 167942716

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-2-phenyl-2-(2,2,2-trifluoroethylamino)propanoate?
The IUPAC name of methyl 3-methoxy-2-phenyl-2-(2,2,2-trifluoroethylamino)propanoate (CID 103464928) is methyl 3-methoxy-2-phenyl-2-(2,2,2-trifluoroethylamino)propanoate.
What is the SMILES notation for methyl 3-methoxy-2-phenyl-2-(2,2,2-trifluoroethylamino)propanoate?
The canonical SMILES for methyl 3-methoxy-2-phenyl-2-(2,2,2-trifluoroethylamino)propanoate is COCC(NCC(F)(F)F)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 3-methoxy-2-phenyl-2-(2,2,2-trifluoroethylamino)propanoate?
The InChIKey is TZWQMNPXERQVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-19-9-12(11(18)20-2,17-8-13(14,15)16)10-6-4-3-5-7-10/h3-7,17H,8-9H2,1-2H3.
What are the key properties of methyl 3-methoxy-2-phenyl-2-(2,2,2-trifluoroethylamino)propanoate?
methyl 3-methoxy-2-phenyl-2-(2,2,2-trifluoroethylamino)propanoate has a molecular weight of 291.27 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-2-phenyl-2-(2,2,2-trifluoroethylamino)propanoate is sourced from PubChem (CID 103464928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).