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

C15H19BBrNO5 — CID 131749460

IUPACtert-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
SMILESCC(C)(C)OC(=O)NCC1OB2OCC3=C2C(=C1Br)C=COC3
InChIInChI=1S/C15H19BBrNO5/c1-15(2,3)22-14(19)18-6-11-13(17)10-4-5-20-7-9-8-21-16(23-11)12(9)10/h4-5,11H,6-8H2,1-3H3,(H,18,19)
InChIKeyAOEPPYBNNQXGTF-UHFFFAOYSA-N
MW384.04 g/mol
LogP2.46
Rot. Bonds2

About 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

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 (PubChem CID 131749460) has the molecular formula C15H19BBrNO5 and a molecular weight of 384.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID131749460
Molecular FormulaC15H19BBrNO5
Molecular Weight384.04 g/mol
Exact Mass383.05
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NCC1OB2OCC3=C2C(=C1Br)C=COC3
InChIInChI=1S/C15H19BBrNO5/c1-15(2,3)22-14(19)18-6-11-13(17)10-4-5-20-7-9-8-21-16(23-11)12(9)10/h4-5,11H,6-8H2,1-3H3,(H,18,19)
InChIKeyAOEPPYBNNQXGTF-UHFFFAOYSA-N
XLogP2.46
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.04
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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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
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCC1OB2OCC3=C2C(=C1Br)C=COC3.
What is the InChIKey of 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?
The InChIKey is AOEPPYBNNQXGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BBrNO5/c1-15(2,3)22-14(19)18-6-11-13(17)10-4-5-20-7-9-8-21-16(23-11)12(9)10/h4-5,11H,6-8H2,1-3H3,(H,18,19).
What are the key properties of 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?
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 has a molecular weight of 384.04 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131749460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).