[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

C41H53B3F6N6O17 — CID 158004511

IUPAC[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
SMILESCC(C)(C)OC(=O)NCOc1cccc2c1B(O)OC2CN.CC(C)(C)OC(=O)NCOc1cccc2c1B(O)OC2C[N+](=O)[O-].NCOc1cccc2c1B(O)OC2CN.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H19BN2O7.C14H21BN2O5.C9H13BN2O3.C4F6O2/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;1-14(2,3)21-13(18)17-8-20-10-6-4-5-9-11(7-16)22-15(19)12(9)10;11-4-8-6-2-1-3-7(14-5-12)9(6)10(13)15-8;5-3(6,7)1(11)2(12)4(8,9)10/h4-6,11,19H,7-8H2,1-3H3,(H,16,18);4-6,11,19H,7-8,16H2,1-3H3,(H,17,18);1-3,8,13H,4-5,11-12H2;
InChIKeyFECWWKGRTCZOLR-UHFFFAOYSA-N
MW1048.32 g/mol
LogP0.80
Rot. Bonds13

About [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

[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 (PubChem CID 158004511) has the molecular formula C41H53B3F6N6O17 and a molecular weight of 1048.32 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID158004511
Molecular FormulaC41H53B3F6N6O17
Molecular Weight1048.32 g/mol
Exact Mass1048.37
IUPAC Name[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
SMILESCC(C)(C)OC(=O)NCOc1cccc2c1B(O)OC2CN.CC(C)(C)OC(=O)NCOc1cccc2c1B(O)OC2C[N+](=O)[O-].NCOc1cccc2c1B(O)OC2CN.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H19BN2O7.C14H21BN2O5.C9H13BN2O3.C4F6O2/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;1-14(2,3)21-13(18)17-8-20-10-6-4-5-9-11(7-16)22-15(19)12(9)10;11-4-8-6-2-1-3-7(14-5-12)9(6)10(13)15-8;5-3(6,7)1(11)2(12)4(8,9)10/h4-6,11,19H,7-8H2,1-3H3,(H,16,18);4-6,11,19H,7-8,16H2,1-3H3,(H,17,18);1-3,8,13H,4-5,11-12H2;
InChIKeyFECWWKGRTCZOLR-UHFFFAOYSA-N
XLogP0.80
TPSA348.07 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.32
LogP ≤ 50.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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'}

Analyze [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 with MolForge

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Related Compounds

tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate
CID 59515208
[7-(aminomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 162084085
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-[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-[[4-fluoro-1-hydroxy-7-(3-methylbutoxy)-3H-2,1-benzoxaborol-3-yl]methyl]carbamate
CID 123969882
1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole
CID 57451823
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
7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborole-3-carbonitrile;(7-butan-2-yloxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl)methanamine
CID 159711683
1-[[(3S)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-one
CID 59582694
tert-butyl N-[3-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate
CID 163359286

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(C)OC(=O)NCOc1cccc2c1B(O)OC2CN.CC(C)(C)OC(=O)NCOc1cccc2c1B(O)OC2C[N+](=O)[O-].NCOc1cccc2c1B(O)OC2CN.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is FECWWKGRTCZOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN2O7.C14H21BN2O5.C9H13BN2O3.C4F6O2/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;1-14(2,3)21-13(18)17-8-20-10-6-4-5-9-11(7-16)22-15(19)12(9)10;11-4-8-6-2-1-3-7(14-5-12)9(6)10(13)15-8;5-3(6,7)1(11)2(12)4(8,9)10/h4-6,11,19H,7-8H2,1-3H3,(H,16,18);4-6,11,19H,7-8,16H2,1-3H3,(H,17,18);1-3,8,13H,4-5,11-12H2;.
What are the key properties of [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?
[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 has a molecular weight of 1048.32 g/mol, XLogP of 0.80, 13 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 158004511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).