methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methoxycarbonyl(methyl)amino]phenyl]propanoate

C13H14F3NO5 — CID 2829551

IUPACmethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methoxycarbonyl(methyl)amino]phenyl]propanoate
SMILESCOC(=O)N(C)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO5/c1-17(11(19)22-3)9-6-4-8(5-7-9)12(20,10(18)21-2)13(14,15)16/h4-7,20H,1-3H3
InChIKeyAYHCDPNOUNUKBK-UHFFFAOYSA-N
MW321.25 g/mol
LogP1.81
Rot. Bonds3

About methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methoxycarbonyl(methyl)amino]phenyl]propanoate

methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methoxycarbonyl(methyl)amino]phenyl]propanoate (PubChem CID 2829551) has the molecular formula C13H14F3NO5 and a molecular weight of 321.25 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methoxycarbonyl(methyl)amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methoxycarbonyl(methyl)amino]phenyl]propanoate
PubChem CID2829551
Molecular FormulaC13H14F3NO5
Molecular Weight321.25 g/mol
Exact Mass321.08
IUPAC Namemethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methoxycarbonyl(methyl)amino]phenyl]propanoate
SMILESCOC(=O)N(C)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO5/c1-17(11(19)22-3)9-6-4-8(5-7-9)12(20,10(18)21-2)13(14,15)16/h4-7,20H,1-3H3
InChIKeyAYHCDPNOUNUKBK-UHFFFAOYSA-N
XLogP1.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methoxycarbonyl(methyl)amino]phenyl]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methoxycarbonyl(methyl)amino]phenyl]propanoate (CID 2829551) is methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methoxycarbonyl(methyl)amino]phenyl]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methoxycarbonyl(methyl)amino]phenyl]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methoxycarbonyl(methyl)amino]phenyl]propanoate is COC(=O)N(C)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1.
What is the InChIKey of methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methoxycarbonyl(methyl)amino]phenyl]propanoate?
The InChIKey is AYHCDPNOUNUKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO5/c1-17(11(19)22-3)9-6-4-8(5-7-9)12(20,10(18)21-2)13(14,15)16/h4-7,20H,1-3H3.
What are the key properties of methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methoxycarbonyl(methyl)amino]phenyl]propanoate?
methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methoxycarbonyl(methyl)amino]phenyl]propanoate has a molecular weight of 321.25 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methoxycarbonyl(methyl)amino]phenyl]propanoate is sourced from PubChem (CID 2829551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).