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

C27H33BN2O4 — CID 171966642

IUPACbenzyl 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
SMILESCC1(C)OB(c2cncc(C3=CC4CCCC(C3)N4C(=O)OCc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C27H33BN2O4/c1-26(2)27(3,4)34-28(33-26)22-13-21(16-29-17-22)20-14-23-11-8-12-24(15-20)30(23)25(31)32-18-19-9-6-5-7-10-19/h5-7,9-10,13-14,16-17,23-24H,8,11-12,15,18H2,1-4H3
InChIKeyPZFRVOVOYVQEIK-UHFFFAOYSA-N
MW460.38 g/mol
LogP4.73
Rot. Bonds4

About 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

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 (PubChem CID 171966642) has the molecular formula C27H33BN2O4 and a molecular weight of 460.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID171966642
Molecular FormulaC27H33BN2O4
Molecular Weight460.38 g/mol
Exact Mass460.25
IUPAC Namebenzyl 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
SMILESCC1(C)OB(c2cncc(C3=CC4CCCC(C3)N4C(=O)OCc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C27H33BN2O4/c1-26(2)27(3,4)34-28(33-26)22-13-21(16-29-17-22)20-14-23-11-8-12-24(15-20)30(23)25(31)32-18-19-9-6-5-7-10-19/h5-7,9-10,13-14,16-17,23-24H,8,11-12,15,18H2,1-4H3
InChIKeyPZFRVOVOYVQEIK-UHFFFAOYSA-N
XLogP4.73
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

benzyl 7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966638
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
benzyl 3-(5-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971294
benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969584
benzyl 3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970903
benzyl 3-(3,5-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969223
benzyl 3-(3,5-dibromophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969209
benzyl 3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971422
benzyl 3-pyrazolo[1,5-a]pyrimidin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968703
benzyl 3-isoquinolin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967796
benzyl 3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968249
benzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969101

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(c2cncc(C3=CC4CCCC(C3)N4C(=O)OCc3ccccc3)c2)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is PZFRVOVOYVQEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BN2O4/c1-26(2)27(3,4)34-28(33-26)22-13-21(16-29-17-22)20-14-23-11-8-12-24(15-20)30(23)25(31)32-18-19-9-6-5-7-10-19/h5-7,9-10,13-14,16-17,23-24H,8,11-12,15,18H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 460.38 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171966642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).