benzyl 3-(2-ethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C22H31NO2 — CID 171970598

IUPACbenzyl 3-(2-ethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCCC(CC)CC1=CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C22H31NO2/c1-3-17(4-2)13-19-14-20-11-8-12-21(15-19)23(20)22(24)25-16-18-9-6-5-7-10-18/h5-7,9-10,14,17,20-21H,3-4,8,11-13,15-16H2,1-2H3
InChIKeyGNNGPSYVPPFJKL-UHFFFAOYSA-N
MW341.50 g/mol
LogP5.70
Rot. Bonds6

About benzyl 3-(2-ethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

benzyl 3-(2-ethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171970598) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is benzyl 3-(2-ethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-ethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171970598
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Namebenzyl 3-(2-ethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCCC(CC)CC1=CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C22H31NO2/c1-3-17(4-2)13-19-14-20-11-8-12-21(15-19)23(20)22(24)25-16-18-9-6-5-7-10-18/h5-7,9-10,14,17,20-21H,3-4,8,11-13,15-16H2,1-2H3
InChIKeyGNNGPSYVPPFJKL-UHFFFAOYSA-N
XLogP5.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972181
benzyl 3-(3,3-dimethoxypropyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970330
benzyl 3-[2-(dimethylamino)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972294
benzyl 3-but-3-ynyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972594
benzyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968257
benzyl 3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967922
benzyl 3-[2-(2-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968256
benzyl 3-(3-methylbut-2-en-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972193
benzyl 3-(2,3,6-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968246
benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969584
benzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970902
benzyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967634

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-ethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of benzyl 3-(2-ethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171970598) is benzyl 3-(2-ethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for benzyl 3-(2-ethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for benzyl 3-(2-ethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is CCC(CC)CC1=CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(2-ethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is GNNGPSYVPPFJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-3-17(4-2)13-19-14-20-11-8-12-21(15-19)23(20)22(24)25-16-18-9-6-5-7-10-18/h5-7,9-10,14,17,20-21H,3-4,8,11-13,15-16H2,1-2H3.
What are the key properties of benzyl 3-(2-ethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
benzyl 3-(2-ethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 341.50 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-ethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171970598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).