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

C18H27BBrNO5 — CID 144789679

IUPACtert-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
SMILESCC.CC1COc2ccc(Br)c3c2B(O1)OC3CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H21BBrNO5.C2H6/c1-9-8-21-11-6-5-10(18)13-12(24-17(23-9)14(11)13)7-19-15(20)22-16(2,3)4;1-2/h5-6,9,12H,7-8H2,1-4H3,(H,19,20);1-2H3
InChIKeyLWWIGQOQUKSRHT-UHFFFAOYSA-N
MW428.13 g/mol
LogP3.56
Rot. Bonds2

About 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

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 (PubChem CID 144789679) has the molecular formula C18H27BBrNO5 and a molecular weight of 428.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID144789679
Molecular FormulaC18H27BBrNO5
Molecular Weight428.13 g/mol
Exact Mass427.12
IUPAC Nametert-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
SMILESCC.CC1COc2ccc(Br)c3c2B(O1)OC3CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H21BBrNO5.C2H6/c1-9-8-21-11-6-5-10(18)13-12(24-17(23-9)14(11)13)7-19-15(20)22-16(2,3)4;1-2/h5-6,9,12H,7-8H2,1-4H3,(H,19,20);1-2H3
InChIKeyLWWIGQOQUKSRHT-UHFFFAOYSA-N
XLogP3.56
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.13
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(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-[(5,11,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methyl]carbamate
CID 140843063
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
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
N,5,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine
CID 175044938
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-[(7-bromo-3,5,11-trioxa-4-boratricyclo[6.4.1.04,13]trideca-1(13),7,9-trien-6-yl)methyl]carbamate
CID 131749460
tert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate
CID 163335584
tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]carbamate
CID 53349637
tert-butyl N-[(Z)-3-[3-bromo-2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]carbamate
CID 166445373
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC1COc2ccc(Br)c3c2B(O1)OC3CNC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is LWWIGQOQUKSRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BBrNO5.C2H6/c1-9-8-21-11-6-5-10(18)13-12(24-17(23-9)14(11)13)7-19-15(20)22-16(2,3)4;1-2/h5-6,9,12H,7-8H2,1-4H3,(H,19,20);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 428.13 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144789679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).