methyl 3-[(4-hydroxyphenyl)methyl]-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate

C15H18F3NO4 — CID 142950954

IUPACmethyl 3-[(4-hydroxyphenyl)methyl]-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
SMILESCOC(=O)CC(Cc1ccc(O)cc1)C(=O)N(C)CC(F)(F)F
InChIInChI=1S/C15H18F3NO4/c1-19(9-15(16,17)18)14(22)11(8-13(21)23-2)7-10-3-5-12(20)6-4-10/h3-6,11,20H,7-9H2,1-2H3
InChIKeyBUFCWECCAFYPOC-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.13
Rot. Bonds6

About methyl 3-[(4-hydroxyphenyl)methyl]-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate

methyl 3-[(4-hydroxyphenyl)methyl]-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate (PubChem CID 142950954) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is methyl 3-[(4-hydroxyphenyl)methyl]-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 3-[(4-hydroxyphenyl)methyl]-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
PubChem CID142950954
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Namemethyl 3-[(4-hydroxyphenyl)methyl]-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
SMILESCOC(=O)CC(Cc1ccc(O)cc1)C(=O)N(C)CC(F)(F)F
InChIInChI=1S/C15H18F3NO4/c1-19(9-15(16,17)18)14(22)11(8-13(21)23-2)7-10-3-5-12(20)6-4-10/h3-6,11,20H,7-9H2,1-2H3
InChIKeyBUFCWECCAFYPOC-UHFFFAOYSA-N
XLogP2.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(2R)-2-amino-N-(2-hydroxy-2-methylpropyl)-3-(4-hydroxyphenyl)-N-methylpropanamide
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4-[2-(dimethylamino)-3-methoxybut-3-enyl]phenol
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2-[1-(4-hydroxyphenyl)propan-2-yl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 115496221
methyl (3R)-4-amino-3-benzyl-4-oxobutanoate
CID 170449979
(2S)-4-methoxy-2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63304853
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
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2,2,2-trifluoro-N-[1-(4-hydroxyphenyl)propan-2-yl]-N-methylacetamide
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methyl N-[(4-hydroxyphenyl)methyl]-N-methylcarbamate
CID 61044601

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-hydroxyphenyl)methyl]-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate?
The IUPAC name of methyl 3-[(4-hydroxyphenyl)methyl]-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate (CID 142950954) is methyl 3-[(4-hydroxyphenyl)methyl]-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 3-[(4-hydroxyphenyl)methyl]-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 3-[(4-hydroxyphenyl)methyl]-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate is COC(=O)CC(Cc1ccc(O)cc1)C(=O)N(C)CC(F)(F)F.
What is the InChIKey of methyl 3-[(4-hydroxyphenyl)methyl]-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate?
The InChIKey is BUFCWECCAFYPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-19(9-15(16,17)18)14(22)11(8-13(21)23-2)7-10-3-5-12(20)6-4-10/h3-6,11,20H,7-9H2,1-2H3.
What are the key properties of methyl 3-[(4-hydroxyphenyl)methyl]-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate?
methyl 3-[(4-hydroxyphenyl)methyl]-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate has a molecular weight of 333.31 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-hydroxyphenyl)methyl]-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate is sourced from PubChem (CID 142950954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).