tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate

C22H34BNO4 — CID 123286452

IUPACtert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C22H34BNO4/c1-20(2,3)26-19(25)24-18-11-9-8-10-15-14-16(12-13-17(15)18)23-27-21(4,5)22(6,7)28-23/h12-14,18H,8-11H2,1-7H3,(H,24,25)
InChIKeyBJGKKKJZEAHJFP-UHFFFAOYSA-N
MW387.33 g/mol
LogP4.28
Rot. Bonds2

About tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate

tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate (PubChem CID 123286452) has the molecular formula C22H34BNO4 and a molecular weight of 387.33 g/mol. Its IUPAC name is tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate
PubChem CID123286452
Molecular FormulaC22H34BNO4
Molecular Weight387.33 g/mol
Exact Mass387.26
IUPAC Nametert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C22H34BNO4/c1-20(2,3)26-19(25)24-18-11-9-8-10-15-14-16(12-13-17(15)18)23-27-21(4,5)22(6,7)28-23/h12-14,18H,8-11H2,1-7H3,(H,24,25)
InChIKeyBJGKKKJZEAHJFP-UHFFFAOYSA-N
XLogP4.28
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-((2-methylphenyl)methyl)carbamate
CID 826765
4-(tert-Butoxycarbonylaminomethyl)phenylboronic acid
CID 3863163
Carbamic acid, (1-phenylethyl)-, 1,1-dimethylethyl ester
CID 591298
Carbamic acid, (10,11-dihydro-5H-dibenzo(a,d)cyclohepten-10-yl)-, ethyl ester
CID 35878
tert-butyl N-{[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}carbamate
CID 2760591
4-(tert-Butoxycarbonylaminomethyl)phenylboronic acid, pinacol ester
CID 3415442
3-(Aminomethyl)benzeneboronic acid, N-BOC protected
CID 3684686
tert-butyl N-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}carbamate
CID 20806728
(2-Aminomethyl-benzyl)-carbamic acid tert-butyl ester
CID 23000607
tert-butyl N-((2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methyl)carbamate
CID 56776828
tert-butyl N-{2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}carbamate
CID 57366770
tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 58730925

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate (CID 123286452) is tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate is CC(C)(C)OC(=O)NC1CCCCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.
What is the InChIKey of tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate?
The InChIKey is BJGKKKJZEAHJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BNO4/c1-20(2,3)26-19(25)24-18-11-9-8-10-15-14-16(12-13-17(15)18)23-27-21(4,5)22(6,7)28-23/h12-14,18H,8-11H2,1-7H3,(H,24,25).
What are the key properties of tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate?
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate has a molecular weight of 387.33 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate is sourced from PubChem (CID 123286452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).