1,3-benzodioxol-4-yl-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C18H23NO3 — CID 11358529

IUPAC1,3-benzodioxol-4-yl-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2cccc3c2OCO3)C1
InChIInChI=1S/C18H23NO3/c1-17(2)7-12-8-18(3,9-17)10-19(12)16(20)13-5-4-6-14-15(13)22-11-21-14/h4-6,12H,7-11H2,1-3H3
InChIKeyINGXBCZJUSLETN-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.46
Rot. Bonds1

About 1,3-benzodioxol-4-yl-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

1,3-benzodioxol-4-yl-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 11358529) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1,3-benzodioxol-4-yl-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-4-yl-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID11358529
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name1,3-benzodioxol-4-yl-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2cccc3c2OCO3)C1
InChIInChI=1S/C18H23NO3/c1-17(2)7-12-8-18(3,9-17)10-19(12)16(20)13-5-4-6-14-15(13)22-11-21-14/h4-6,12H,7-11H2,1-3H3
InChIKeyINGXBCZJUSLETN-UHFFFAOYSA-N
XLogP3.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-4-yl-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of 1,3-benzodioxol-4-yl-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 11358529) is 1,3-benzodioxol-4-yl-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-4-yl-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-4-yl-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is CC1(C)CC2CC(C)(CN2C(=O)c2cccc3c2OCO3)C1.
What is the InChIKey of 1,3-benzodioxol-4-yl-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is INGXBCZJUSLETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-17(2)7-12-8-18(3,9-17)10-19(12)16(20)13-5-4-6-14-15(13)22-11-21-14/h4-6,12H,7-11H2,1-3H3.
What are the key properties of 1,3-benzodioxol-4-yl-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
1,3-benzodioxol-4-yl-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 301.39 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-4-yl-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 11358529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).