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

C21H29NO4 — CID 171970330

IUPACbenzyl 3-(3,3-dimethoxypropyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCOC(CCC1=CC2CCCC(C1)N2C(=O)OCc1ccccc1)OC
InChIInChI=1S/C21H29NO4/c1-24-20(25-2)12-11-17-13-18-9-6-10-19(14-17)22(18)21(23)26-15-16-7-4-3-5-8-16/h3-5,7-8,13,18-20H,6,9-12,14-15H2,1-2H3
InChIKeyPKFISJHCHALYEY-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.28
Rot. Bonds7

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

benzyl 3-(3,3-dimethoxypropyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171970330) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is benzyl 3-(3,3-dimethoxypropyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3,3-dimethoxypropyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171970330
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Namebenzyl 3-(3,3-dimethoxypropyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCOC(CCC1=CC2CCCC(C1)N2C(=O)OCc1ccccc1)OC
InChIInChI=1S/C21H29NO4/c1-24-20(25-2)12-11-17-13-18-9-6-10-19(14-17)22(18)21(23)26-15-16-7-4-3-5-8-16/h3-5,7-8,13,18-20H,6,9-12,14-15H2,1-2H3
InChIKeyPKFISJHCHALYEY-UHFFFAOYSA-N
XLogP4.28
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-ethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970598
benzyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968257
benzyl 3-[2-(2-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968256
benzyl 3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967922
benzyl 3-(3-methylbut-2-en-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972193
benzyl 3-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972181
benzyl 3-(2-cyanoethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973603
benzyl 3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968180
benzyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970550
9H-fluoren-9-ylmethyl 3-(2-phenylethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966500

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3,3-dimethoxypropyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of benzyl 3-(3,3-dimethoxypropyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171970330) is benzyl 3-(3,3-dimethoxypropyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for benzyl 3-(3,3-dimethoxypropyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for benzyl 3-(3,3-dimethoxypropyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is COC(CCC1=CC2CCCC(C1)N2C(=O)OCc1ccccc1)OC.
What is the InChIKey of benzyl 3-(3,3-dimethoxypropyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is PKFISJHCHALYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-24-20(25-2)12-11-17-13-18-9-6-10-19(14-17)22(18)21(23)26-15-16-7-4-3-5-8-16/h3-5,7-8,13,18-20H,6,9-12,14-15H2,1-2H3.
What are the key properties of benzyl 3-(3,3-dimethoxypropyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
benzyl 3-(3,3-dimethoxypropyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3,3-dimethoxypropyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171970330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).