tert-butyl N-[1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethyl]carbamate;1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethanamine;hydrochloride

C23H33B2ClN2O6 — CID 169428014

IUPACtert-butyl N-[1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethyl]carbamate;1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethanamine;hydrochloride
SMILESCC(N)C1OB(O)c2ccccc21.CC(NC(=O)OC(C)(C)C)C1OB(O)c2ccccc21.Cl
InChIInChI=1S/C14H20BNO4.C9H12BNO2.ClH/c1-9(16-13(17)19-14(2,3)4)12-10-7-5-6-8-11(10)15(18)20-12;1-6(11)9-7-4-2-3-5-8(7)10(12)13-9;/h5-9,12,18H,1-4H3,(H,16,17);2-6,9,12H,11H2,1H3;1H
InChIKeyZIEZFFWZISECLS-UHFFFAOYSA-N
MW490.60 g/mol
LogP1.57
Rot. Bonds3

About tert-butyl N-[1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethyl]carbamate;1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethanamine;hydrochloride

tert-butyl N-[1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethyl]carbamate;1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethanamine;hydrochloride (PubChem CID 169428014) has the molecular formula C23H33B2ClN2O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is tert-butyl N-[1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethyl]carbamate;1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethanamine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethyl]carbamate;1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethanamine;hydrochloride
PubChem CID169428014
Molecular FormulaC23H33B2ClN2O6
Molecular Weight490.60 g/mol
Exact Mass490.22
IUPAC Nametert-butyl N-[1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethyl]carbamate;1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethanamine;hydrochloride
SMILESCC(N)C1OB(O)c2ccccc21.CC(NC(=O)OC(C)(C)C)C1OB(O)c2ccccc21.Cl
InChIInChI=1S/C14H20BNO4.C9H12BNO2.ClH/c1-9(16-13(17)19-14(2,3)4)12-10-7-5-6-8-11(10)15(18)20-12;1-6(11)9-7-4-2-3-5-8(7)10(12)13-9;/h5-9,12,18H,1-4H3,(H,16,17);2-6,9,12H,11H2,1H3;1H
InChIKeyZIEZFFWZISECLS-UHFFFAOYSA-N
XLogP1.57
TPSA123.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 157326736
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CID 102037533
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethyl]carbamate;1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethanamine;hydrochloride?
The IUPAC name of tert-butyl N-[1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethyl]carbamate;1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethanamine;hydrochloride (CID 169428014) is tert-butyl N-[1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethyl]carbamate;1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethanamine;hydrochloride.
What is the SMILES notation for tert-butyl N-[1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethyl]carbamate;1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethanamine;hydrochloride?
The canonical SMILES for tert-butyl N-[1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethyl]carbamate;1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethanamine;hydrochloride is CC(N)C1OB(O)c2ccccc21.CC(NC(=O)OC(C)(C)C)C1OB(O)c2ccccc21.Cl.
What is the InChIKey of tert-butyl N-[1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethyl]carbamate;1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethanamine;hydrochloride?
The InChIKey is ZIEZFFWZISECLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO4.C9H12BNO2.ClH/c1-9(16-13(17)19-14(2,3)4)12-10-7-5-6-8-11(10)15(18)20-12;1-6(11)9-7-4-2-3-5-8(7)10(12)13-9;/h5-9,12,18H,1-4H3,(H,16,17);2-6,9,12H,11H2,1H3;1H.
What are the key properties of tert-butyl N-[1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethyl]carbamate;1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethanamine;hydrochloride?
tert-butyl N-[1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethyl]carbamate;1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethanamine;hydrochloride has a molecular weight of 490.60 g/mol, XLogP of 1.57, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethyl]carbamate;1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)ethanamine;hydrochloride is sourced from PubChem (CID 169428014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).