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

C15H18F3NO5 — CID 2817811

IUPACethyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)N(C)c1ccc(C(O)(C(=O)OCC)C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO5/c1-4-23-12(20)14(22,15(16,17)18)10-6-8-11(9-7-10)19(3)13(21)24-5-2/h6-9,22H,4-5H2,1-3H3
InChIKeyZGRXGRBZRPCWTD-UHFFFAOYSA-N
MW349.31 g/mol
LogP2.59
Rot. Bonds5

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

ethyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 2817811) has the molecular formula C15H18F3NO5 and a molecular weight of 349.31 g/mol. Its IUPAC name is ethyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID2817811
Molecular FormulaC15H18F3NO5
Molecular Weight349.31 g/mol
Exact Mass349.11
IUPAC Nameethyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)N(C)c1ccc(C(O)(C(=O)OCC)C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO5/c1-4-23-12(20)14(22,15(16,17)18)10-6-8-11(9-7-10)19(3)13(21)24-5-2/h6-9,22H,4-5H2,1-3H3
InChIKeyZGRXGRBZRPCWTD-UHFFFAOYSA-N
XLogP2.59
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 2817811) is ethyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)N(C)c1ccc(C(O)(C(=O)OCC)C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is ZGRXGRBZRPCWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO5/c1-4-23-12(20)14(22,15(16,17)18)10-6-8-11(9-7-10)19(3)13(21)24-5-2/h6-9,22H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 349.31 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[ethoxycarbonyl(methyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 2817811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).