methyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

C14H16F3NO5 — CID 2829550

IUPACmethyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)N(C)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO5/c1-4-23-12(20)18(2)10-7-5-9(6-8-10)13(21,11(19)22-3)14(15,16)17/h5-8,21H,4H2,1-3H3
InChIKeyLNAHSQIGLCGAOD-UHFFFAOYSA-N
MW335.28 g/mol
LogP2.20
Rot. Bonds4

About methyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

methyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 2829550) has the molecular formula C14H16F3NO5 and a molecular weight of 335.28 g/mol. Its IUPAC name is methyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID2829550
Molecular FormulaC14H16F3NO5
Molecular Weight335.28 g/mol
Exact Mass335.10
IUPAC Namemethyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)N(C)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO5/c1-4-23-12(20)18(2)10-7-5-9(6-8-10)13(21,11(19)22-3)14(15,16)17/h5-8,21H,4H2,1-3H3
InChIKeyLNAHSQIGLCGAOD-UHFFFAOYSA-N
XLogP2.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of methyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 2829550) is methyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for methyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)N(C)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is LNAHSQIGLCGAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO5/c1-4-23-12(20)18(2)10-7-5-9(6-8-10)13(21,11(19)22-3)14(15,16)17/h5-8,21H,4H2,1-3H3.
What are the key properties of methyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
methyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 335.28 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 2829550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).