tert-butyl N-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]carbamate

C13H18N2O5 — CID 107237244

IUPACtert-butyl N-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]carbamate
SMILESCC(C)(C)OC(=O)NNCc1cc2c(cc1O)OCO2
InChIInChI=1S/C13H18N2O5/c1-13(2,3)20-12(17)15-14-6-8-4-10-11(5-9(8)16)19-7-18-10/h4-5,14,16H,6-7H2,1-3H3,(H,15,17)
InChIKeyVLZZORMSOYRISH-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.65
Rot. Bonds3

About tert-butyl N-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]carbamate

tert-butyl N-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]carbamate (PubChem CID 107237244) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is tert-butyl N-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]carbamate
PubChem CID107237244
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Nametert-butyl N-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]carbamate
SMILESCC(C)(C)OC(=O)NNCc1cc2c(cc1O)OCO2
InChIInChI=1S/C13H18N2O5/c1-13(2,3)20-12(17)15-14-6-8-4-10-11(5-9(8)16)19-7-18-10/h4-5,14,16H,6-7H2,1-3H3,(H,15,17)
InChIKeyVLZZORMSOYRISH-UHFFFAOYSA-N
XLogP1.65
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]carbamate
CID 107237251
tert-butyl N-[2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]cyclopropyl]carbamate
CID 107238105
tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]carbamate
CID 53349637
tert-butyl N-[(5-chloro-2-fluorophenyl)methylamino]carbamate
CID 107237313
6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 63933730
6-[(2-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 115621668
ethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate
CID 55012550
tert-butyl N-[(4,5-dibromothiophen-2-yl)methylamino]carbamate
CID 107237310
6-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 103839025
tert-butyl N-[(4-chlorothiophen-2-yl)methylamino]carbamate
CID 107237369
3-(6-chloro-1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880346
6-[(3-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 55013118

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]carbamate?
The IUPAC name of tert-butyl N-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]carbamate (CID 107237244) is tert-butyl N-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]carbamate?
The canonical SMILES for tert-butyl N-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]carbamate is CC(C)(C)OC(=O)NNCc1cc2c(cc1O)OCO2.
What is the InChIKey of tert-butyl N-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]carbamate?
The InChIKey is VLZZORMSOYRISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-13(2,3)20-12(17)15-14-6-8-4-10-11(5-9(8)16)19-7-18-10/h4-5,14,16H,6-7H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]carbamate?
tert-butyl N-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]carbamate has a molecular weight of 282.30 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]carbamate is sourced from PubChem (CID 107237244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).