[2-[(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methoxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate

C32H40N2O5 — CID 22898553

IUPAC[2-[(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methoxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESCN1C2CCC1C(COCC1C(OC(=O)c3ccccc3)CC3CCC1N3C)C(OC(=O)c1ccccc1)C2
InChIInChI=1S/C32H40N2O5/c1-33-23-13-15-27(33)25(29(17-23)38-31(35)21-9-5-3-6-10-21)19-37-20-26-28-16-14-24(34(28)2)18-30(26)39-32(36)22-11-7-4-8-12-22/h3-12,23-30H,13-20H2,1-2H3
InChIKeyOMJPYTZTMAULAS-UHFFFAOYSA-N
MW532.68 g/mol
LogP4.42
Rot. Bonds8

About [2-[(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methoxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate

[2-[(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methoxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate (PubChem CID 22898553) has the molecular formula C32H40N2O5 and a molecular weight of 532.68 g/mol. Its IUPAC name is [2-[(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methoxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate.

Molecular Properties

Compound Name[2-[(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methoxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
PubChem CID22898553
Molecular FormulaC32H40N2O5
Molecular Weight532.68 g/mol
Exact Mass532.29
IUPAC Name[2-[(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methoxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESCN1C2CCC1C(COCC1C(OC(=O)c3ccccc3)CC3CCC1N3C)C(OC(=O)c1ccccc1)C2
InChIInChI=1S/C32H40N2O5/c1-33-23-13-15-27(33)25(29(17-23)38-31(35)21-9-5-3-6-10-21)19-37-20-26-28-16-14-24(34(28)2)18-30(26)39-32(36)22-11-7-4-8-12-22/h3-12,23-30H,13-20H2,1-2H3
InChIKeyOMJPYTZTMAULAS-UHFFFAOYSA-N
XLogP4.42
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.68
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methoxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methoxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The IUPAC name of [2-[(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methoxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate (CID 22898553) is [2-[(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methoxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate.
What is the SMILES notation for [2-[(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methoxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The canonical SMILES for [2-[(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methoxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate is CN1C2CCC1C(COCC1C(OC(=O)c3ccccc3)CC3CCC1N3C)C(OC(=O)c1ccccc1)C2.
What is the InChIKey of [2-[(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methoxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
The InChIKey is OMJPYTZTMAULAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O5/c1-33-23-13-15-27(33)25(29(17-23)38-31(35)21-9-5-3-6-10-21)19-37-20-26-28-16-14-24(34(28)2)18-30(26)39-32(36)22-11-7-4-8-12-22/h3-12,23-30H,13-20H2,1-2H3.
What are the key properties of [2-[(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methoxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate?
[2-[(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methoxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate has a molecular weight of 532.68 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methoxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate is sourced from PubChem (CID 22898553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).