tert-butyl N-[(6-amino-1-hydroxy-3H-2,1-benzoxaborol-4-yl)methyl]carbamate

C13H19BN2O4 — CID 139593300

IUPACtert-butyl N-[(6-amino-1-hydroxy-3H-2,1-benzoxaborol-4-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(N)cc2c1COB2O
InChIInChI=1S/C13H19BN2O4/c1-13(2,3)20-12(17)16-6-8-4-9(15)5-11-10(8)7-19-14(11)18/h4-5,18H,6-7,15H2,1-3H3,(H,16,17)
InChIKeyLFRGITLBRDHAOF-UHFFFAOYSA-N
MW278.12 g/mol
LogP0.51
Rot. Bonds2

About tert-butyl N-[(6-amino-1-hydroxy-3H-2,1-benzoxaborol-4-yl)methyl]carbamate

tert-butyl N-[(6-amino-1-hydroxy-3H-2,1-benzoxaborol-4-yl)methyl]carbamate (PubChem CID 139593300) has the molecular formula C13H19BN2O4 and a molecular weight of 278.12 g/mol. Its IUPAC name is tert-butyl N-[(6-amino-1-hydroxy-3H-2,1-benzoxaborol-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-amino-1-hydroxy-3H-2,1-benzoxaborol-4-yl)methyl]carbamate
PubChem CID139593300
Molecular FormulaC13H19BN2O4
Molecular Weight278.12 g/mol
Exact Mass278.14
IUPAC Nametert-butyl N-[(6-amino-1-hydroxy-3H-2,1-benzoxaborol-4-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(N)cc2c1COB2O
InChIInChI=1S/C13H19BN2O4/c1-13(2,3)20-12(17)16-6-8-4-9(15)5-11-10(8)7-19-14(11)18/h4-5,18H,6-7,15H2,1-3H3,(H,16,17)
InChIKeyLFRGITLBRDHAOF-UHFFFAOYSA-N
XLogP0.51
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.12
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]carbamate
CID 53349637
tert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate
CID 143983002
tert-butyl N-[(1,6-dihydroxy-3H-2,1-benzoxaborol-7-yl)methyl]carbamate
CID 125499728
4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzene-1,3-dicarboxylic acid
CID 150178200
2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]terephthalic acid
CID 118136708
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[[4-(4-aminophenyl)cyclohexyl]methyl]carbamate
CID 59464204
tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 171666541
tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate
CID 166142725
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-amino-1-hydroxy-3H-2,1-benzoxaborol-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(6-amino-1-hydroxy-3H-2,1-benzoxaborol-4-yl)methyl]carbamate (CID 139593300) is tert-butyl N-[(6-amino-1-hydroxy-3H-2,1-benzoxaborol-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(6-amino-1-hydroxy-3H-2,1-benzoxaborol-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(6-amino-1-hydroxy-3H-2,1-benzoxaborol-4-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(N)cc2c1COB2O.
What is the InChIKey of tert-butyl N-[(6-amino-1-hydroxy-3H-2,1-benzoxaborol-4-yl)methyl]carbamate?
The InChIKey is LFRGITLBRDHAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BN2O4/c1-13(2,3)20-12(17)16-6-8-4-9(15)5-11-10(8)7-19-14(11)18/h4-5,18H,6-7,15H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[(6-amino-1-hydroxy-3H-2,1-benzoxaborol-4-yl)methyl]carbamate?
tert-butyl N-[(6-amino-1-hydroxy-3H-2,1-benzoxaborol-4-yl)methyl]carbamate has a molecular weight of 278.12 g/mol, XLogP of 0.51, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-amino-1-hydroxy-3H-2,1-benzoxaborol-4-yl)methyl]carbamate is sourced from PubChem (CID 139593300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).