tert-butyl N-[[4-fluoro-1-hydroxy-7-(3-methylbutoxy)-3H-2,1-benzoxaborol-3-yl]methyl]carbamate

C18H27BFNO5 — CID 123969882

IUPACtert-butyl N-[[4-fluoro-1-hydroxy-7-(3-methylbutoxy)-3H-2,1-benzoxaborol-3-yl]methyl]carbamate
SMILESCC(C)CCOc1ccc(F)c2c1B(O)OC2CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H27BFNO5/c1-11(2)8-9-24-13-7-6-12(20)15-14(26-19(23)16(13)15)10-21-17(22)25-18(3,4)5/h6-7,11,14,23H,8-10H2,1-5H3,(H,21,22)
InChIKeyXJVQQGRGUIMNAF-UHFFFAOYSA-N
MW367.23 g/mol
LogP2.53
Rot. Bonds6

About tert-butyl N-[[4-fluoro-1-hydroxy-7-(3-methylbutoxy)-3H-2,1-benzoxaborol-3-yl]methyl]carbamate

tert-butyl N-[[4-fluoro-1-hydroxy-7-(3-methylbutoxy)-3H-2,1-benzoxaborol-3-yl]methyl]carbamate (PubChem CID 123969882) has the molecular formula C18H27BFNO5 and a molecular weight of 367.23 g/mol. Its IUPAC name is tert-butyl N-[[4-fluoro-1-hydroxy-7-(3-methylbutoxy)-3H-2,1-benzoxaborol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-fluoro-1-hydroxy-7-(3-methylbutoxy)-3H-2,1-benzoxaborol-3-yl]methyl]carbamate
PubChem CID123969882
Molecular FormulaC18H27BFNO5
Molecular Weight367.23 g/mol
Exact Mass367.20
IUPAC Nametert-butyl N-[[4-fluoro-1-hydroxy-7-(3-methylbutoxy)-3H-2,1-benzoxaborol-3-yl]methyl]carbamate
SMILESCC(C)CCOc1ccc(F)c2c1B(O)OC2CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H27BFNO5/c1-11(2)8-9-24-13-7-6-12(20)15-14(26-19(23)16(13)15)10-21-17(22)25-18(3,4)5/h6-7,11,14,23H,8-10H2,1-5H3,(H,21,22)
InChIKeyXJVQQGRGUIMNAF-UHFFFAOYSA-N
XLogP2.53
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 52.53
H-Bond Donors ≤ 52
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-[3-[[4-chloro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate
CID 66694000
tert-butyl N-[(7-chloro-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate
CID 139593308
tert-butyl N-[(7-hydroxy-1-methoxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate
CID 145137475
tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate
CID 59515208
tert-butyl N-[[2-(4,5-difluoro-2-propoxyphenyl)cyclopropyl]methyl]carbamate
CID 122461943
N-[[2-(2-butoxy-5-chlorophenyl)cyclopropyl]methyl]-2,2,2-trifluoroacetamide;tert-butyl N-[[2-(2-butoxy-5-chlorophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;1-iodobutane
CID 158741846
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153
tert-butyl N-[3-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate
CID 163359286
tert-butyl N-[[1-hydroxy-8-(methoxymethoxy)-3H-cyclohepta[c]oxaborol-3-yl]methyl]carbamate
CID 123140188
[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-[(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-[[4-fluoro-1-hydroxy-7-(3-methylbutoxy)-3H-2,1-benzoxaborol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-fluoro-1-hydroxy-7-(3-methylbutoxy)-3H-2,1-benzoxaborol-3-yl]methyl]carbamate (CID 123969882) is tert-butyl N-[[4-fluoro-1-hydroxy-7-(3-methylbutoxy)-3H-2,1-benzoxaborol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-fluoro-1-hydroxy-7-(3-methylbutoxy)-3H-2,1-benzoxaborol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-fluoro-1-hydroxy-7-(3-methylbutoxy)-3H-2,1-benzoxaborol-3-yl]methyl]carbamate is CC(C)CCOc1ccc(F)c2c1B(O)OC2CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-fluoro-1-hydroxy-7-(3-methylbutoxy)-3H-2,1-benzoxaborol-3-yl]methyl]carbamate?
The InChIKey is XJVQQGRGUIMNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BFNO5/c1-11(2)8-9-24-13-7-6-12(20)15-14(26-19(23)16(13)15)10-21-17(22)25-18(3,4)5/h6-7,11,14,23H,8-10H2,1-5H3,(H,21,22).
What are the key properties of tert-butyl N-[[4-fluoro-1-hydroxy-7-(3-methylbutoxy)-3H-2,1-benzoxaborol-3-yl]methyl]carbamate?
tert-butyl N-[[4-fluoro-1-hydroxy-7-(3-methylbutoxy)-3H-2,1-benzoxaborol-3-yl]methyl]carbamate has a molecular weight of 367.23 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-fluoro-1-hydroxy-7-(3-methylbutoxy)-3H-2,1-benzoxaborol-3-yl]methyl]carbamate is sourced from PubChem (CID 123969882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).