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

C14H19BN2O7 — CID 59515208

IUPACtert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate
SMILESCC(C)(C)OC(=O)NCOc1cccc2c1B(O)OC2C[N+](=O)[O-]
InChIInChI=1S/C14H19BN2O7/c1-14(2,3)23-13(18)16-8-22-10-6-4-5-9-11(7-17(20)21)24-15(19)12(9)10/h4-6,11,19H,7-8H2,1-3H3,(H,16,18)
InChIKeyBTPNKTHKPZOMQM-UHFFFAOYSA-N
MW338.13 g/mol
LogP0.58
Rot. Bonds5

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

tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate (PubChem CID 59515208) has the molecular formula C14H19BN2O7 and a molecular weight of 338.13 g/mol. Its IUPAC name is tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate
PubChem CID59515208
Molecular FormulaC14H19BN2O7
Molecular Weight338.13 g/mol
Exact Mass338.13
IUPAC Nametert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate
SMILESCC(C)(C)OC(=O)NCOc1cccc2c1B(O)OC2C[N+](=O)[O-]
InChIInChI=1S/C14H19BN2O7/c1-14(2,3)23-13(18)16-8-22-10-6-4-5-9-11(7-17(20)21)24-15(19)12(9)10/h4-6,11,19H,7-8H2,1-3H3,(H,16,18)
InChIKeyBTPNKTHKPZOMQM-UHFFFAOYSA-N
XLogP0.58
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.13
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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-[3-[[4-chloro-1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxy]propyl]carbamate
CID 66694000
N-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;tert-butyl N-[[7-(acetamidomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methyl]carbamate;tert-butyl N-[(2-bromo-3-formylphenoxy)methyl]carbamate;tert-butyl N-[[3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]carbamate;tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate;ethanol;ethyl methanesulfonate;[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethanamine;N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;dihydrochloride
CID 158902379
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
1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole
CID 57451823
tert-butyl N-[[4-fluoro-1-hydroxy-7-(3-methylbutoxy)-3H-2,1-benzoxaborol-3-yl]methyl]carbamate
CID 123969882
[7-(aminomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 162084085
tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate
CID 104917337
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
tert-butyl N-[4-(2-cyano-3-hydroxyphenoxy)butyl]carbamate
CID 68838450
tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate
CID 66747127

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate?
The IUPAC name of tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate (CID 59515208) is tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate is CC(C)(C)OC(=O)NCOc1cccc2c1B(O)OC2C[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate?
The InChIKey is BTPNKTHKPZOMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN2O7/c1-14(2,3)23-13(18)16-8-22-10-6-4-5-9-11(7-17(20)21)24-15(19)12(9)10/h4-6,11,19H,7-8H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate?
tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate has a molecular weight of 338.13 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate is sourced from PubChem (CID 59515208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).