tert-butyl N-[(1,6-dihydroxy-3H-2,1-benzoxaborol-7-yl)methyl]carbamate

C13H18BNO5 — CID 125499728

IUPACtert-butyl N-[(1,6-dihydroxy-3H-2,1-benzoxaborol-7-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1c(O)ccc2c1B(O)OC2
InChIInChI=1S/C13H18BNO5/c1-13(2,3)20-12(17)15-6-9-10(16)5-4-8-7-19-14(18)11(8)9/h4-5,16,18H,6-7H2,1-3H3,(H,15,17)
InChIKeyGXVUNCMPWYEESN-UHFFFAOYSA-N
MW279.10 g/mol
LogP0.63
Rot. Bonds2

About tert-butyl N-[(1,6-dihydroxy-3H-2,1-benzoxaborol-7-yl)methyl]carbamate

tert-butyl N-[(1,6-dihydroxy-3H-2,1-benzoxaborol-7-yl)methyl]carbamate (PubChem CID 125499728) has the molecular formula C13H18BNO5 and a molecular weight of 279.10 g/mol. Its IUPAC name is tert-butyl N-[(1,6-dihydroxy-3H-2,1-benzoxaborol-7-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1,6-dihydroxy-3H-2,1-benzoxaborol-7-yl)methyl]carbamate
PubChem CID125499728
Molecular FormulaC13H18BNO5
Molecular Weight279.10 g/mol
Exact Mass279.13
IUPAC Nametert-butyl N-[(1,6-dihydroxy-3H-2,1-benzoxaborol-7-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1c(O)ccc2c1B(O)OC2
InChIInChI=1S/C13H18BNO5/c1-13(2,3)20-12(17)15-6-9-10(16)5-4-8-7-19-14(18)11(8)9/h4-5,16,18H,6-7H2,1-3H3,(H,15,17)
InChIKeyGXVUNCMPWYEESN-UHFFFAOYSA-N
XLogP0.63
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.10
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[6-[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propoxy]-1-hydroxy-3H-2,1-benzoxaborol-7-yl]methyl]carbamate
CID 123363005
tert-butyl N-[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamoylsulfanyl]ethyl]carbamate
CID 149030716
tert-butyl N-[(7-chloro-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate
CID 139593308
tert-butyl N-[(6-amino-1-hydroxy-3H-2,1-benzoxaborol-4-yl)methyl]carbamate
CID 139593300
tert-butyl N-[[2,4,6-trimethoxy-3,5-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 102224062
tert-butyl N-(furan-3-ylmethyl)carbamate
CID 45091890
tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate
CID 135396493
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
tert-butyl N-[(7-hydroxy-1-methoxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate
CID 145137475
tert-butyl N-[2-[[2-(2-hydroxyphenyl)acetyl]amino]ethyl]carbamate
CID 52859596
tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate
CID 95974235
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1,6-dihydroxy-3H-2,1-benzoxaborol-7-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(1,6-dihydroxy-3H-2,1-benzoxaborol-7-yl)methyl]carbamate (CID 125499728) is tert-butyl N-[(1,6-dihydroxy-3H-2,1-benzoxaborol-7-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1,6-dihydroxy-3H-2,1-benzoxaborol-7-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(1,6-dihydroxy-3H-2,1-benzoxaborol-7-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1c(O)ccc2c1B(O)OC2.
What is the InChIKey of tert-butyl N-[(1,6-dihydroxy-3H-2,1-benzoxaborol-7-yl)methyl]carbamate?
The InChIKey is GXVUNCMPWYEESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BNO5/c1-13(2,3)20-12(17)15-6-9-10(16)5-4-8-7-19-14(18)11(8)9/h4-5,16,18H,6-7H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[(1,6-dihydroxy-3H-2,1-benzoxaborol-7-yl)methyl]carbamate?
tert-butyl N-[(1,6-dihydroxy-3H-2,1-benzoxaborol-7-yl)methyl]carbamate has a molecular weight of 279.10 g/mol, XLogP of 0.63, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1,6-dihydroxy-3H-2,1-benzoxaborol-7-yl)methyl]carbamate is sourced from PubChem (CID 125499728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).