tert-butyl N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-N-methylcarbamate

C14H19NO5 — CID 54249713

IUPACtert-butyl N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)c1ccc(O)c(O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15(4)8-12(18)9-5-6-10(16)11(17)7-9/h5-7,16-17H,8H2,1-4H3
InChIKeyQVWSVZZGNKYLEL-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.15
Rot. Bonds3

About tert-butyl N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-N-methylcarbamate (PubChem CID 54249713) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-N-methylcarbamate
PubChem CID54249713
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Nametert-butyl N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)c1ccc(O)c(O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15(4)8-12(18)9-5-6-10(16)11(17)7-9/h5-7,16-17H,8H2,1-4H3
InChIKeyQVWSVZZGNKYLEL-UHFFFAOYSA-N
XLogP2.15
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride
CID 175674657
tert-butyl N-methyl-N-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]carbamate
CID 165471309
(2,5-dihydroxypyrrol-1-yl) 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 54227808
tert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate
CID 103953299
2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 60702318
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
2-[(2-chlorophenyl)methyl-methylamino]-1-(3,4-dihydroxyphenyl)ethanone
CID 60650400
methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate
CID 139612587
1-(3,4-dihydroxyphenyl)-2-[ethyl(propan-2-yl)amino]ethanone
CID 43795104
tert-butyl N-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)-2-oxoethyl]carbamate
CID 165465370
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate
CID 142731266

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-N-methylcarbamate (CID 54249713) is tert-butyl N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-N-methylcarbamate is CN(CC(=O)c1ccc(O)c(O)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-N-methylcarbamate?
The InChIKey is QVWSVZZGNKYLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15(4)8-12(18)9-5-6-10(16)11(17)7-9/h5-7,16-17H,8H2,1-4H3.
What are the key properties of tert-butyl N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-N-methylcarbamate?
tert-butyl N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-N-methylcarbamate has a molecular weight of 281.31 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 54249713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).