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

C18H26BNO5 — CID 140843063

IUPACtert-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
SMILESCc1ccc2c3c1C(CNC(=O)OC(C)(C)C)OB3OC(C)(C)CO2
InChIInChI=1S/C18H26BNO5/c1-11-7-8-12-15-14(11)13(9-20-16(21)23-17(2,3)4)24-19(15)25-18(5,6)10-22-12/h7-8,13H,9-10H2,1-6H3,(H,20,21)
InChIKeyWUTOKMRWKLLIAB-UHFFFAOYSA-N
MW347.22 g/mol
LogP2.47
Rot. Bonds2

About 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

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 (PubChem CID 140843063) has the molecular formula C18H26BNO5 and a molecular weight of 347.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID140843063
Molecular FormulaC18H26BNO5
Molecular Weight347.22 g/mol
Exact Mass347.19
IUPAC Nametert-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
SMILESCc1ccc2c3c1C(CNC(=O)OC(C)(C)C)OB3OC(C)(C)CO2
InChIInChI=1S/C18H26BNO5/c1-11-7-8-12-15-14(11)13(9-20-16(21)23-17(2,3)4)24-19(15)25-18(5,6)10-22-12/h7-8,13H,9-10H2,1-6H3,(H,20,21)
InChIKeyWUTOKMRWKLLIAB-UHFFFAOYSA-N
XLogP2.47
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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
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
[(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
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
[(3S)-5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine;(5-bromo-11,11-dimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine
CID 158433751
[(3S)-11,11-dimethyl-5-prop-2-enyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl]methanamine
CID 140843092
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-[(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
tert-butyl N-[(7-hydroxy-1-methoxy-3H-2,1-benzoxaborol-3-yl)methyl]carbamate
CID 145137475
11,11-dimethyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene
CID 140735629

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c3c1C(CNC(=O)OC(C)(C)C)OB3OC(C)(C)CO2.
What is the InChIKey of 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?
The InChIKey is WUTOKMRWKLLIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO5/c1-11-7-8-12-15-14(11)13(9-20-16(21)23-17(2,3)4)24-19(15)25-18(5,6)10-22-12/h7-8,13H,9-10H2,1-6H3,(H,20,21).
What are the key properties of 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?
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 has a molecular weight of 347.22 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5,11,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methyl]carbamate is sourced from PubChem (CID 140843063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).