benzyl 3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C20H23N3O2 — CID 171970903

IUPACbenzyl 3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCn1cncc1C1=CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C20H23N3O2/c1-22-14-21-12-19(22)16-10-17-8-5-9-18(11-16)23(17)20(24)25-13-15-6-3-2-4-7-15/h2-4,6-7,10,12,14,17-18H,5,8-9,11,13H2,1H3
InChIKeyHITGAKVBYBMUNW-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.77
Rot. Bonds3

About benzyl 3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

benzyl 3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171970903) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is benzyl 3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171970903
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Namebenzyl 3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCn1cncc1C1=CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C20H23N3O2/c1-22-14-21-12-19(22)16-10-17-8-5-9-18(11-16)23(17)20(24)25-13-15-6-3-2-4-7-15/h2-4,6-7,10,12,14,17-18H,5,8-9,11,13H2,1H3
InChIKeyHITGAKVBYBMUNW-UHFFFAOYSA-N
XLogP3.77
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970902
benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969584
benzyl 3-isoquinolin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967796
benzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969101
benzyl 3-(2,3,6-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968246
benzyl 3-(3,5-dibromophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969209
benzyl 3-(3,5-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969223
benzyl 3-thiophen-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171971594
benzyl 3-(4-methoxycarbonylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968003
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-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971422
benzyl 3-(2,5-dichloro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969409

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of benzyl 3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171970903) is benzyl 3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for benzyl 3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for benzyl 3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is Cn1cncc1C1=CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is HITGAKVBYBMUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-22-14-21-12-19(22)16-10-17-8-5-9-18(11-16)23(17)20(24)25-13-15-6-3-2-4-7-15/h2-4,6-7,10,12,14,17-18H,5,8-9,11,13H2,1H3.
What are the key properties of benzyl 3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
benzyl 3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171970903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).