tert-butyl 3-(4-hydroxyphenyl)-2-(methylamino)-3-oxopropanoate

C14H19NO4 — CID 57287091

IUPACtert-butyl 3-(4-hydroxyphenyl)-2-(methylamino)-3-oxopropanoate
SMILESCNC(C(=O)OC(C)(C)C)C(=O)c1ccc(O)cc1
InChIInChI=1S/C14H19NO4/c1-14(2,3)19-13(18)11(15-4)12(17)9-5-7-10(16)8-6-9/h5-8,11,15-16H,1-4H3
InChIKeyYZRHKBMNRPOERE-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.50
Rot. Bonds4

About tert-butyl 3-(4-hydroxyphenyl)-2-(methylamino)-3-oxopropanoate

tert-butyl 3-(4-hydroxyphenyl)-2-(methylamino)-3-oxopropanoate (PubChem CID 57287091) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is tert-butyl 3-(4-hydroxyphenyl)-2-(methylamino)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-hydroxyphenyl)-2-(methylamino)-3-oxopropanoate
PubChem CID57287091
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Nametert-butyl 3-(4-hydroxyphenyl)-2-(methylamino)-3-oxopropanoate
SMILESCNC(C(=O)OC(C)(C)C)C(=O)c1ccc(O)cc1
InChIInChI=1S/C14H19NO4/c1-14(2,3)19-13(18)11(15-4)12(17)9-5-7-10(16)8-6-9/h5-8,11,15-16H,1-4H3
InChIKeyYZRHKBMNRPOERE-UHFFFAOYSA-N
XLogP1.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(methylamino)-3-oxo-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propanoate
CID 70192157
tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate
CID 70374026
tert-butyl N-[3-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]carbamate
CID 174419381
tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutanoyl]benzoyl]-3-oxobutanoate
CID 19382524
ditert-butyl 2-[amino-(4-hydroxyphenyl)methyl]propanedioate
CID 174570665
[(3R)-1-(4-hydroxyphenyl)-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]carbamic acid
CID 67649683
tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate
CID 66337972
tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate
CID 66338337
methyl 3-(4-hydroxyphenyl)-2-(methylamino)-4-oxobut-3-enoate
CID 176541652
methyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
CID 52952228
4-[[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]benzoic acid
CID 141045738
tert-butyl 2-(4-hydroxyphenyl)-2-[3-[[1-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propylamino]acetate
CID 101086089

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-hydroxyphenyl)-2-(methylamino)-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(4-hydroxyphenyl)-2-(methylamino)-3-oxopropanoate (CID 57287091) is tert-butyl 3-(4-hydroxyphenyl)-2-(methylamino)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(4-hydroxyphenyl)-2-(methylamino)-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(4-hydroxyphenyl)-2-(methylamino)-3-oxopropanoate is CNC(C(=O)OC(C)(C)C)C(=O)c1ccc(O)cc1.
What is the InChIKey of tert-butyl 3-(4-hydroxyphenyl)-2-(methylamino)-3-oxopropanoate?
The InChIKey is YZRHKBMNRPOERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)11(15-4)12(17)9-5-7-10(16)8-6-9/h5-8,11,15-16H,1-4H3.
What are the key properties of tert-butyl 3-(4-hydroxyphenyl)-2-(methylamino)-3-oxopropanoate?
tert-butyl 3-(4-hydroxyphenyl)-2-(methylamino)-3-oxopropanoate has a molecular weight of 265.31 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-hydroxyphenyl)-2-(methylamino)-3-oxopropanoate is sourced from PubChem (CID 57287091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).