tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate

C14H21NO4 — CID 142731266

IUPACtert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate
SMILESCCN(Cc1ccc(O)c(O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO4/c1-5-15(13(18)19-14(2,3)4)9-10-6-7-11(16)12(17)8-10/h6-8,16-17H,5,9H2,1-4H3
InChIKeyLLMFKCICSQFJSF-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate

tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate (PubChem CID 142731266) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate
PubChem CID142731266
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Nametert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate
SMILESCCN(Cc1ccc(O)c(O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO4/c1-5-15(13(18)19-14(2,3)4)9-10-6-7-11(16)12(17)8-10/h6-8,16-17H,5,9H2,1-4H3
InChIKeyLLMFKCICSQFJSF-UHFFFAOYSA-N
XLogP2.85
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate
CID 142731263
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 63788319
tert-butyl N-[(4-amino-3-chlorophenyl)methyl]-N-ethylcarbamate
CID 155923548
tert-butyl N-ethyl-N-[(3-iodo-4-methoxyphenyl)methyl]carbamate
CID 169493297
tert-butyl N-ethyl-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate
CID 87418131
tert-butyl N-[(3-bromo-4-hydroxyphenyl)methyl]-N-(2-methoxyethyl)carbamate
CID 166176544
CID 68503930
CID 68503930
tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-ethylcarbamate
CID 68506750
tert-butyl N-[[3-(1,1-difluoropropan-2-ylamino)phenyl]methyl]-N-ethylcarbamate
CID 107242545
tert-butyl N-ethyl-N-[[5-(hydroxymethyl)furan-2-yl]methyl]carbamate
CID 71262900
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
tert-butyl N-ethyl-N-[(2-hydroxy-4,6-dimethoxyphenyl)methyl]carbamate
CID 21352990

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate (CID 142731266) is tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate is CCN(Cc1ccc(O)c(O)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate?
The InChIKey is LLMFKCICSQFJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-5-15(13(18)19-14(2,3)4)9-10-6-7-11(16)12(17)8-10/h6-8,16-17H,5,9H2,1-4H3.
What are the key properties of tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate?
tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate has a molecular weight of 267.32 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate is sourced from PubChem (CID 142731266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).