tert-butyl N-[(7-hydroxy-1-methoxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate

C14H20BNO5 — CID 145137475

IUPACtert-butyl N-[(7-hydroxy-1-methoxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate
SMILESCOB1OC(CNC(=O)OC(C)(C)C)c2cccc(O)c21
InChIInChI=1S/C14H20BNO5/c1-14(2,3)20-13(18)16-8-11-9-6-5-7-10(17)12(9)15(19-4)21-11/h5-7,11,17H,8H2,1-4H3,(H,16,18)
InChIKeyJSTSEKXQIGZNHR-UHFFFAOYSA-N
MW293.13 g/mol
LogP1.33
Rot. Bonds3

About tert-butyl N-[(7-hydroxy-1-methoxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate

tert-butyl N-[(7-hydroxy-1-methoxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate (PubChem CID 145137475) has the molecular formula C14H20BNO5 and a molecular weight of 293.13 g/mol. Its IUPAC name is tert-butyl N-[(7-hydroxy-1-methoxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(7-hydroxy-1-methoxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate
PubChem CID145137475
Molecular FormulaC14H20BNO5
Molecular Weight293.13 g/mol
Exact Mass293.14
IUPAC Nametert-butyl N-[(7-hydroxy-1-methoxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate
SMILESCOB1OC(CNC(=O)OC(C)(C)C)c2cccc(O)c21
InChIInChI=1S/C14H20BNO5/c1-14(2,3)20-13(18)16-8-11-9-6-5-7-10(17)12(9)15(19-4)21-11/h5-7,11,17H,8H2,1-4H3,(H,16,18)
InChIKeyJSTSEKXQIGZNHR-UHFFFAOYSA-N
XLogP1.33
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.13
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7-hydroxy-1-methoxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(7-hydroxy-1-methoxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate (CID 145137475) is tert-butyl N-[(7-hydroxy-1-methoxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(7-hydroxy-1-methoxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(7-hydroxy-1-methoxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate is COB1OC(CNC(=O)OC(C)(C)C)c2cccc(O)c21.
What is the InChIKey of tert-butyl N-[(7-hydroxy-1-methoxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate?
The InChIKey is JSTSEKXQIGZNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO5/c1-14(2,3)20-13(18)16-8-11-9-6-5-7-10(17)12(9)15(19-4)21-11/h5-7,11,17H,8H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[(7-hydroxy-1-methoxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate?
tert-butyl N-[(7-hydroxy-1-methoxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate has a molecular weight of 293.13 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7-hydroxy-1-methoxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate is sourced from PubChem (CID 145137475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).