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'}

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

CID 7436
CID 7436
CID 66136
CID 66136
CID 8465
CID 8465
CID 11219249
CID 11219249
CID 10359
CID 10359
CID 2830496
CID 2830496
CID 27716
CID 27716
CID 28130
CID 28130
CID 28129
CID 28129
CID 3082066
CID 3082066
CID 214256
CID 214256
CID 458549
CID 458549

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).