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

C15H18F3NO5 — CID 2829561

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

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

ethyl 2-[4-[ethyl(methoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 2829561) has the molecular formula C15H18F3NO5 and a molecular weight of 349.31 g/mol. Its IUPAC name is ethyl 2-[4-[ethyl(methoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[ethyl(methoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID2829561
Molecular FormulaC15H18F3NO5
Molecular Weight349.31 g/mol
Exact Mass349.11
IUPAC Nameethyl 2-[4-[ethyl(methoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1ccc(N(CC)C(=O)OC)cc1)C(F)(F)F
InChIInChI=1S/C15H18F3NO5/c1-4-19(13(21)23-3)11-8-6-10(7-9-11)14(22,15(16,17)18)12(20)24-5-2/h6-9,22H,4-5H2,1-3H3
InChIKeyLUHMCGKJMJCURM-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-[ethyl(methoxycarbonyl)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

Related Compounds

Methyl 3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbonylamino)phenyl]propanoate
CID 4587302
Ethyl 2-(4-{[(cyclohexylamino)carbonyl]amino}phenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 2967971
Methyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 3767936
Isobutyl 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl(methyl)carbamate
CID 645748
N-ethyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]isobutyramide
CID 9924885
N-butyl-3-phenyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]propionamide
CID 10114592
5-{Isobutyryl-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]amino}pentanoic acid methylester
CID 10160614
{Isobutyryl-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]amino}acetic acid methyl ester
CID 10179150
5-((Morpholine-4-carbonyl)-(4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl)amino)pentanoic acid methyl ester
CID 10206413
5-{Isobutyryl-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]amino}pentanoic acid
CID 10296234
{(3-Phenylpropionyl)-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]amino}acetic acid
CID 11546847
{Isobutyryl-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]amino}acetic acid
CID 11632456

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[ethyl(methoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl 2-[4-[ethyl(methoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 2829561) is ethyl 2-[4-[ethyl(methoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-[4-[ethyl(methoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-[4-[ethyl(methoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)C(O)(c1ccc(N(CC)C(=O)OC)cc1)C(F)(F)F.
What is the InChIKey of ethyl 2-[4-[ethyl(methoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is LUHMCGKJMJCURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO5/c1-4-19(13(21)23-3)11-8-6-10(7-9-11)14(22,15(16,17)18)12(20)24-5-2/h6-9,22H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[4-[ethyl(methoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl 2-[4-[ethyl(methoxycarbonyl)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-[ethyl(methoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 2829561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).