tert-butyl N-[[11-(hydroxymethyl)-5,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;ethane

C20H32BNO6 — CID 145137398

IUPACtert-butyl N-[[11-(hydroxymethyl)-5,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;ethane
SMILESCC.Cc1ccc2c3c1C(CNC(=O)OC(C)(C)C)OB3OC(C)(CO)CO2
InChIInChI=1S/C18H26BNO6.C2H6/c1-11-6-7-12-15-14(11)13(8-20-16(22)24-17(2,3)4)25-19(15)26-18(5,9-21)10-23-12;1-2/h6-7,13,21H,8-10H2,1-5H3,(H,20,22);1-2H3
InChIKeyCYXAWEBMCNVUFM-UHFFFAOYSA-N
MW393.29 g/mol
LogP2.47
Rot. Bonds3

About tert-butyl N-[[11-(hydroxymethyl)-5,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;ethane

tert-butyl N-[[11-(hydroxymethyl)-5,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;ethane (PubChem CID 145137398) has the molecular formula C20H32BNO6 and a molecular weight of 393.29 g/mol. Its IUPAC name is tert-butyl N-[[11-(hydroxymethyl)-5,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[[11-(hydroxymethyl)-5,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;ethane
PubChem CID145137398
Molecular FormulaC20H32BNO6
Molecular Weight393.29 g/mol
Exact Mass393.23
IUPAC Nametert-butyl N-[[11-(hydroxymethyl)-5,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;ethane
SMILESCC.Cc1ccc2c3c1C(CNC(=O)OC(C)(C)C)OB3OC(C)(CO)CO2
InChIInChI=1S/C18H26BNO6.C2H6/c1-11-6-7-12-15-14(11)13(8-20-16(22)24-17(2,3)4)25-19(15)26-18(5,9-21)10-23-12;1-2/h6-7,13,21H,8-10H2,1-5H3,(H,20,22);1-2H3
InChIKeyCYXAWEBMCNVUFM-UHFFFAOYSA-N
XLogP2.47
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[11-(hydroxymethyl)-5,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;ethane with MolForge

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Related Compounds

tert-butyl N-[(5,11,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methyl]carbamate
CID 140843063
[(3S,11R)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;[(3S,11S)-3-(aminomethyl)-5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]methanol;tert-butyl N-[[5-bromo-11-(hydroxymethyl)-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;bis(2,2,2-trifluoroacetaldehyde)
CID 161497897
tert-butyl N-[(5-bromo-11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methyl]carbamate;ethane
CID 144789679
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-[(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
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 131743027
tert-butyl N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-4-yl]methyl]carbamate
CID 139523978
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-indene-1-carboxylic acid
CID 170945283
tert-butyl N-[(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)methyl]carbamate
CID 118996723
tert-butyl N-[(7-chloro-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate
CID 139593308

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[11-(hydroxymethyl)-5,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[[11-(hydroxymethyl)-5,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;ethane (CID 145137398) is tert-butyl N-[[11-(hydroxymethyl)-5,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[[11-(hydroxymethyl)-5,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[[11-(hydroxymethyl)-5,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;ethane is CC.Cc1ccc2c3c1C(CNC(=O)OC(C)(C)C)OB3OC(C)(CO)CO2.
What is the InChIKey of tert-butyl N-[[11-(hydroxymethyl)-5,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;ethane?
The InChIKey is CYXAWEBMCNVUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO6.C2H6/c1-11-6-7-12-15-14(11)13(8-20-16(22)24-17(2,3)4)25-19(15)26-18(5,9-21)10-23-12;1-2/h6-7,13,21H,8-10H2,1-5H3,(H,20,22);1-2H3.
What are the key properties of tert-butyl N-[[11-(hydroxymethyl)-5,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;ethane?
tert-butyl N-[[11-(hydroxymethyl)-5,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;ethane has a molecular weight of 393.29 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[11-(hydroxymethyl)-5,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methyl]carbamate;ethane is sourced from PubChem (CID 145137398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).