1,3-benzodioxol-5-yl-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone

C17H22N2O3 — CID 134788189

IUPAC1,3-benzodioxol-5-yl-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
SMILESCC(C)N1CC2CCC(C1)N2C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H22N2O3/c1-11(2)18-8-13-4-5-14(9-18)19(13)17(20)12-3-6-15-16(7-12)22-10-21-15/h3,6-7,11,13-14H,4-5,8-10H2,1-2H3
InChIKeyLHBLBRKHYBJGHT-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.11
Rot. Bonds2

About 1,3-benzodioxol-5-yl-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone

1,3-benzodioxol-5-yl-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 134788189) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID134788189
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name1,3-benzodioxol-5-yl-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
SMILESCC(C)N1CC2CCC(C1)N2C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H22N2O3/c1-11(2)18-8-13-4-5-14(9-18)19(13)17(20)12-3-6-15-16(7-12)22-10-21-15/h3,6-7,11,13-14H,4-5,8-10H2,1-2H3
InChIKeyLHBLBRKHYBJGHT-UHFFFAOYSA-N
XLogP2.11
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
1,3-benzodioxol-5-yl-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone
CID 142326717
1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone
CID 129370589
N-(1-propan-2-ylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide
CID 51194544
1,3-benzodioxol-5-yl-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 77401893
[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,3-benzodioxol-5-yl)methanone
CID 98193084
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
1,3-benzodioxol-5-yl-(3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121195310
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498
ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688168
N-[(1R)-1-cyclopropylethyl]-1,3-benzodioxole-5-carboxamide
CID 51464805
1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81465868

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (CID 134788189) is 1,3-benzodioxol-5-yl-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone is CC(C)N1CC2CCC(C1)N2C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is LHBLBRKHYBJGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-11(2)18-8-13-4-5-14(9-18)19(13)17(20)12-3-6-15-16(7-12)22-10-21-15/h3,6-7,11,13-14H,4-5,8-10H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
1,3-benzodioxol-5-yl-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 302.37 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 134788189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).