benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C22H30BNO4 — CID 171936699

IUPACbenzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC1(C)OB(C2=CC3CCCC(C2)N3C(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C22H30BNO4/c1-21(2)22(3,4)28-23(27-21)17-13-18-11-8-12-19(14-17)24(18)20(25)26-15-16-9-6-5-7-10-16/h5-7,9-10,13,18-19H,8,11-12,14-15H2,1-4H3
InChIKeyJCQUCKWPMJMKJL-UHFFFAOYSA-N
MW383.30 g/mol
LogP4.51
Rot. Bonds3

About benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171936699) has the molecular formula C22H30BNO4 and a molecular weight of 383.30 g/mol. Its IUPAC name is benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171936699
Molecular FormulaC22H30BNO4
Molecular Weight383.30 g/mol
Exact Mass383.23
IUPAC Namebenzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC1(C)OB(C2=CC3CCCC(C2)N3C(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C22H30BNO4/c1-21(2)22(3,4)28-23(27-21)17-13-18-11-8-12-19(14-17)24(18)20(25)26-15-16-9-6-5-7-10-16/h5-7,9-10,13,18-19H,8,11-12,14-15H2,1-4H3
InChIKeyJCQUCKWPMJMKJL-UHFFFAOYSA-N
XLogP4.51
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966642
benzyl 3-(3-methylbut-2-en-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972193
benzyl 3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970903
benzyl 3-hydroxy-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955315
benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969584
benzyl 3-but-3-ynyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972594
benzyl 3-[2-(dimethylamino)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972294
benzyl 3-(2-ethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970598
benzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970902
benzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969101
9H-fluoren-9-ylmethyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965134
benzyl 3-(2,3,6-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968246

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171936699) is benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is CC1(C)OB(C2=CC3CCCC(C2)N3C(=O)OCc2ccccc2)OC1(C)C.
What is the InChIKey of benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is JCQUCKWPMJMKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BNO4/c1-21(2)22(3,4)28-23(27-21)17-13-18-11-8-12-19(14-17)24(18)20(25)26-15-16-9-6-5-7-10-16/h5-7,9-10,13,18-19H,8,11-12,14-15H2,1-4H3.
What are the key properties of benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 383.30 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171936699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).