benzyl 3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C24H27NO3 — CID 171968180

IUPACbenzyl 3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(CCCOc3ccccc3)CC1CC2
InChIInChI=1S/C24H27NO3/c26-24(28-18-19-8-3-1-4-9-19)25-21-13-14-22(25)17-20(16-21)10-7-15-27-23-11-5-2-6-12-23/h1-6,8-9,11-12,16,21-22H,7,10,13-15,17-18H2
InChIKeyFEEKTLNNIZPBDI-UHFFFAOYSA-N
MW377.48 g/mol
LogP5.35
Rot. Bonds7

About benzyl 3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

benzyl 3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171968180) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is benzyl 3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171968180
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Namebenzyl 3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(CCCOc3ccccc3)CC1CC2
InChIInChI=1S/C24H27NO3/c26-24(28-18-19-8-3-1-4-9-19)25-21-13-14-22(25)17-20(16-21)10-7-15-27-23-11-5-2-6-12-23/h1-6,8-9,11-12,16,21-22H,7,10,13-15,17-18H2
InChIKeyFEEKTLNNIZPBDI-UHFFFAOYSA-N
XLogP5.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-hex-5-enyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972186
benzyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970550
benzyl 3-(2-cyanoethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973603
9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965575
benzyl 3-(2-ethylbutyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972181
benzyl 3-[(2,6-difluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969233
benzyl 3-[[3-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967402
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-[(3-methyloxetan-3-yl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971456
benzyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968257
benzyl 3-oct-2-ynyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970272

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171968180) is benzyl 3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=C(OCc1ccccc1)N1C2C=C(CCCOc3ccccc3)CC1CC2.
What is the InChIKey of benzyl 3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is FEEKTLNNIZPBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c26-24(28-18-19-8-3-1-4-9-19)25-21-13-14-22(25)17-20(16-21)10-7-15-27-23-11-5-2-6-12-23/h1-6,8-9,11-12,16,21-22H,7,10,13-15,17-18H2.
What are the key properties of benzyl 3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171968180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).