3,3,3-Trifluoro-2-hydroxy-2-[4-[methoxycarbonyl(methyl)amino]phenyl]propanoic acid methyl ester

HCID 2829551

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Basic information

CAS: 294196-61-5
Standard SMILES: COC(=O)N(C)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1
InChIKey: AYHCDPNOUNUKBK-UHFFFAOYSA-N
Molecular formula: C13H14F3NO5
Average molar mass: 321.25 g/mol
Monoisotopic mass: 321.08240703

Overview

3,3,3-trifluoro-2-hydroxy-2-[4-[methoxycarbonyl(methyl)amino]phenyl]propanoic acid methyl ester is a carbamate ester.

Names & identifiers

Preferred name: 3,3,3-Trifluoro-2-hydroxy-2-[4-[methoxycarbonyl(methyl)amino]phenyl]propanoic acid methyl ester
IUPAC: methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methoxycarbonyl(methyl)amino]phenyl]propanoate

Names & synonyms

3,3,3-trifluoro-2-hydroxy-2-[4-[methoxycarbonyl(methyl)amino]phenyl]propanoic acid methyl estermethyl 3,3,3-trifluoro-2-hydroxy-2-{4-[(methoxycarbonyl)(methyl)amino]phenyl}propanoate294196-61-5methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methoxycarbonyl(methyl)amino]phenyl]propanoateMethyl alpha-hydroxy-4-[(methoxycarbonyl)methylamino]-alpha-(trifluoromethyl)benzeneacetateMLS000706095CHEMBL1586379CHEBI:115710DTXSID401381407HMS2605C10STK368736AKOS001686893

Show more names

AKOS022005834SMR000226353ST50907868AG-690/40092698Q27198061methyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methoxy-N-methylcarbonylamino)phenyl]pr opanoateMethyl I+/--hydroxy-4-[(methoxycarbonyl)methylamino]-I+/--(trifluoromethyl)benzeneacetate

Database identifiers

CAS: 294196-61-5
PubChem CID: 2829551
DTXSID: DTXSID401381407
ChEMBL: CHEMBL1586379

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 76.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 5
Heavy atoms: 22
Formal charge: 0
Complexity: 420

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