tert-butyl N-[[1-hydroxy-8-(methoxymethoxy)-3H-cyclohepta[c]oxaborol-3-yl]methyl]carbamate

C16H22BNO6 — CID 123140188

IUPACtert-butyl N-[[1-hydroxy-8-(methoxymethoxy)-3H-cyclohepta[c]oxaborol-3-yl]methyl]carbamate
SMILESCOCOC1=C2B(O)OC(CNC(=O)OC(C)(C)C)C2=C=CC=C1
InChIInChI=1S/C16H22BNO6/c1-16(2,3)23-15(19)18-9-13-11-7-5-6-8-12(22-10-21-4)14(11)17(20)24-13/h5-6,8,13,20H,9-10H2,1-4H3,(H,18,19)
InChIKeyURLWYIFGHJYLJO-UHFFFAOYSA-N
MW335.17 g/mol
LogP1.46
Rot. Bonds5

About tert-butyl N-[[1-hydroxy-8-(methoxymethoxy)-3H-cyclohepta[c]oxaborol-3-yl]methyl]carbamate

tert-butyl N-[[1-hydroxy-8-(methoxymethoxy)-3H-cyclohepta[c]oxaborol-3-yl]methyl]carbamate (PubChem CID 123140188) has the molecular formula C16H22BNO6 and a molecular weight of 335.17 g/mol. Its IUPAC name is tert-butyl N-[[1-hydroxy-8-(methoxymethoxy)-3H-cyclohepta[c]oxaborol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-hydroxy-8-(methoxymethoxy)-3H-cyclohepta[c]oxaborol-3-yl]methyl]carbamate
PubChem CID123140188
Molecular FormulaC16H22BNO6
Molecular Weight335.17 g/mol
Exact Mass335.15
IUPAC Nametert-butyl N-[[1-hydroxy-8-(methoxymethoxy)-3H-cyclohepta[c]oxaborol-3-yl]methyl]carbamate
SMILESCOCOC1=C2B(O)OC(CNC(=O)OC(C)(C)C)C2=C=CC=C1
InChIInChI=1S/C16H22BNO6/c1-16(2,3)23-15(19)18-9-13-11-7-5-6-8-12(22-10-21-4)14(11)17(20)24-13/h5-6,8,13,20H,9-10H2,1-4H3,(H,18,19)
InChIKeyURLWYIFGHJYLJO-UHFFFAOYSA-N
XLogP1.46
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[[4-fluoro-1-hydroxy-7-(3-methylbutoxy)-3H-2,1-benzoxaborol-3-yl]methyl]carbamate
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tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-(3,6,7,9-tetrahydro-1H-furo[3,4-h]isochromen-9-ylmethyl)carbamate
CID 175402544
tert-butyl N-[[(1R,2R)-2-fluorocyclopropyl]methyl]carbamate
CID 178194635
tert-butyl N-[(2S)-1-(methoxymethoxy)propan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-hydroxy-8-(methoxymethoxy)-3H-cyclohepta[c]oxaborol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-hydroxy-8-(methoxymethoxy)-3H-cyclohepta[c]oxaborol-3-yl]methyl]carbamate (CID 123140188) is tert-butyl N-[[1-hydroxy-8-(methoxymethoxy)-3H-cyclohepta[c]oxaborol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-hydroxy-8-(methoxymethoxy)-3H-cyclohepta[c]oxaborol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-hydroxy-8-(methoxymethoxy)-3H-cyclohepta[c]oxaborol-3-yl]methyl]carbamate is COCOC1=C2B(O)OC(CNC(=O)OC(C)(C)C)C2=C=CC=C1.
What is the InChIKey of tert-butyl N-[[1-hydroxy-8-(methoxymethoxy)-3H-cyclohepta[c]oxaborol-3-yl]methyl]carbamate?
The InChIKey is URLWYIFGHJYLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO6/c1-16(2,3)23-15(19)18-9-13-11-7-5-6-8-12(22-10-21-4)14(11)17(20)24-13/h5-6,8,13,20H,9-10H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[[1-hydroxy-8-(methoxymethoxy)-3H-cyclohepta[c]oxaborol-3-yl]methyl]carbamate?
tert-butyl N-[[1-hydroxy-8-(methoxymethoxy)-3H-cyclohepta[c]oxaborol-3-yl]methyl]carbamate has a molecular weight of 335.17 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-hydroxy-8-(methoxymethoxy)-3H-cyclohepta[c]oxaborol-3-yl]methyl]carbamate is sourced from PubChem (CID 123140188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).