[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C21H24N2O4 — CID 3539452

IUPAC[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2cc(-c3ccc4c(c3)OCO4)on2)C1
InChIInChI=1S/C21H24N2O4/c1-20(2)8-14-9-21(3,10-20)11-23(14)19(24)15-7-17(27-22-15)13-4-5-16-18(6-13)26-12-25-16/h4-7,14H,8-12H2,1-3H3
InChIKeyMBEBGJJODCPCRB-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.11
Rot. Bonds2

About [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 3539452) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID3539452
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2cc(-c3ccc4c(c3)OCO4)on2)C1
InChIInChI=1S/C21H24N2O4/c1-20(2)8-14-9-21(3,10-20)11-23(14)19(24)15-7-17(27-22-15)13-4-5-16-18(6-13)26-12-25-16/h4-7,14H,8-12H2,1-3H3
InChIKeyMBEBGJJODCPCRB-UHFFFAOYSA-N
XLogP4.11
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone with MolForge

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Related Compounds

[5-(4-hydroxyphenyl)-1,2-oxazol-3-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 136715299
(1-methyltriazol-4-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 110436935
1,3-benzodioxol-4-yl-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 11358529
[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 42665333
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(3-phenylmorpholin-4-yl)methanone
CID 146229731
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 51694751
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 146230021
furan-2-yl-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 962580
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]imidazolidine-2,4-dione
CID 98226439
2-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl]benzonitrile
CID 146230063
(3-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928751
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(3,4-difluorophenyl)piperidin-1-yl]methanone
CID 146230214

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 3539452) is [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is CC1(C)CC2CC(C)(CN2C(=O)c2cc(-c3ccc4c(c3)OCO4)on2)C1.
What is the InChIKey of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is MBEBGJJODCPCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-20(2)8-14-9-21(3,10-20)11-23(14)19(24)15-7-17(27-22-15)13-4-5-16-18(6-13)26-12-25-16/h4-7,14H,8-12H2,1-3H3.
What are the key properties of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 368.43 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 3539452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).