benzyl 3-[3-(1,3-dioxolan-2-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C24H25NO4 — CID 171967759

IUPACbenzyl 3-[3-(1,3-dioxolan-2-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3cccc(C4OCCO4)c3)CC1CC2
InChIInChI=1S/C24H25NO4/c26-24(29-16-17-5-2-1-3-6-17)25-21-9-10-22(25)15-20(14-21)18-7-4-8-19(13-18)23-27-11-12-28-23/h1-8,13-14,21-23H,9-12,15-16H2
InChIKeyMTNDZPUTPSUALJ-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.69
Rot. Bonds4

About benzyl 3-[3-(1,3-dioxolan-2-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

benzyl 3-[3-(1,3-dioxolan-2-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171967759) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is benzyl 3-[3-(1,3-dioxolan-2-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[3-(1,3-dioxolan-2-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171967759
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Namebenzyl 3-[3-(1,3-dioxolan-2-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3cccc(C4OCCO4)c3)CC1CC2
InChIInChI=1S/C24H25NO4/c26-24(29-16-17-5-2-1-3-6-17)25-21-9-10-22(25)15-20(14-21)18-7-4-8-19(13-18)23-27-11-12-28-23/h1-8,13-14,21-23H,9-12,15-16H2
InChIKeyMTNDZPUTPSUALJ-UHFFFAOYSA-N
XLogP4.69
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-(1,3-dioxolan-2-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-[3-(1,3-dioxolan-2-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171967759) is benzyl 3-[3-(1,3-dioxolan-2-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-[3-(1,3-dioxolan-2-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-[3-(1,3-dioxolan-2-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=C(OCc1ccccc1)N1C2C=C(c3cccc(C4OCCO4)c3)CC1CC2.
What is the InChIKey of benzyl 3-[3-(1,3-dioxolan-2-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is MTNDZPUTPSUALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c26-24(29-16-17-5-2-1-3-6-17)25-21-9-10-22(25)15-20(14-21)18-7-4-8-19(13-18)23-27-11-12-28-23/h1-8,13-14,21-23H,9-12,15-16H2.
What are the key properties of benzyl 3-[3-(1,3-dioxolan-2-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-[3-(1,3-dioxolan-2-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-(1,3-dioxolan-2-yl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171967759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).