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

C15H18F3NO5 — CID 2829554

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

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

methyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 2829554) has the molecular formula C15H18F3NO5 and a molecular weight of 349.31 g/mol. Its IUPAC name is methyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID2829554
Molecular FormulaC15H18F3NO5
Molecular Weight349.31 g/mol
Exact Mass349.11
IUPAC Namemethyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)N(CC)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO5/c1-4-19(13(21)24-5-2)11-8-6-10(7-9-11)14(22,12(20)23-3)15(16,17)18/h6-9,22H,4-5H2,1-3H3
InChIKeyBRDLCWHSHREIJW-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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of methyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 2829554) is methyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for methyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)N(CC)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is BRDLCWHSHREIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO5/c1-4-19(13(21)24-5-2)11-8-6-10(7-9-11)14(22,12(20)23-3)15(16,17)18/h6-9,22H,4-5H2,1-3H3.
What are the key properties of methyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
methyl 2-[4-[ethoxycarbonyl(ethyl)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 methyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 2829554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).