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

C13H17BClNO5 — CID 139593308

IUPACtert-butyl N-[(7-chloro-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1OB(O)c2c1ccc(O)c2Cl
InChIInChI=1S/C13H17BClNO5/c1-13(2,3)20-12(18)16-6-9-7-4-5-8(17)11(15)10(7)14(19)21-9/h4-5,9,17,19H,6H2,1-3H3,(H,16,18)
InChIKeyVNSXUUHUQQVKJQ-UHFFFAOYSA-N
MW313.55 g/mol
LogP1.33
Rot. Bonds2

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

tert-butyl N-[(7-chloro-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate (PubChem CID 139593308) has the molecular formula C13H17BClNO5 and a molecular weight of 313.55 g/mol. Its IUPAC name is tert-butyl N-[(7-chloro-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(7-chloro-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate
PubChem CID139593308
Molecular FormulaC13H17BClNO5
Molecular Weight313.55 g/mol
Exact Mass313.09
IUPAC Nametert-butyl N-[(7-chloro-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1OB(O)c2c1ccc(O)c2Cl
InChIInChI=1S/C13H17BClNO5/c1-13(2,3)20-12(18)16-6-9-7-4-5-8(17)11(15)10(7)14(19)21-9/h4-5,9,17,19H,6H2,1-3H3,(H,16,18)
InChIKeyVNSXUUHUQQVKJQ-UHFFFAOYSA-N
XLogP1.33
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.55
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(7-hydroxy-1-methoxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate
CID 145137475
tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate
CID 135396493
tert-butyl N-[[4-fluoro-1-hydroxy-7-(3-methylbutoxy)-3H-2,1-benzoxaborol-3-yl]methyl]carbamate
CID 123969882
tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate
CID 59515208
tert-butyl N-[3-[[4-chloro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate
CID 66694000
tert-butyl N-[(1,6-dihydroxy-3H-2,1-benzoxaborol-7-yl)methyl]carbamate
CID 125499728
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
acetic acid;tert-butyl N-[(11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl)methyl]carbamate;(11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl)methanamine
CID 160925099
tert-butyl N-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]carbamate
CID 58242220
[7-(aminomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;tert-butyl N-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate;tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 158004511
tert-butyl N-[[1-hydroxy-8-(methoxymethoxy)-3H-cyclohepta[c]oxaborol-3-yl]methyl]carbamate
CID 123140188
tert-butyl N-[(5-chloro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methyl]carbamate;(5-chloro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine;hydrochloride
CID 159216834

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7-chloro-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(7-chloro-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate (CID 139593308) is tert-butyl N-[(7-chloro-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(7-chloro-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(7-chloro-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate is CC(C)(C)OC(=O)NCC1OB(O)c2c1ccc(O)c2Cl.
What is the InChIKey of tert-butyl N-[(7-chloro-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate?
The InChIKey is VNSXUUHUQQVKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BClNO5/c1-13(2,3)20-12(18)16-6-9-7-4-5-8(17)11(15)10(7)14(19)21-9/h4-5,9,17,19H,6H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[(7-chloro-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate?
tert-butyl N-[(7-chloro-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate has a molecular weight of 313.55 g/mol, XLogP of 1.33, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7-chloro-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate is sourced from PubChem (CID 139593308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).