(1S,5R,6R)-6-N-(1,3-benzodioxol-5-yl)-3-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide

C16H19N3O5 — CID 133142631

IUPAC(1S,5R,6R)-6-N-(1,3-benzodioxol-5-yl)-3-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCNC(=O)N1C[C@@H]2C[C@@H](C(=O)Nc3ccc4c(c3)OCO4)[C@H](C1)O2
InChIInChI=1S/C16H19N3O5/c1-17-16(21)19-6-10-5-11(14(7-19)24-10)15(20)18-9-2-3-12-13(4-9)23-8-22-12/h2-4,10-11,14H,5-8H2,1H3,(H,17,21)(H,18,20)/t10-,11+,14-/m0/s1
InChIKeyGDOGNNOLMMDUAA-WDMOLILDSA-N
MW333.34 g/mol
LogP0.78
Rot. Bonds2

About (1S,5R,6R)-6-N-(1,3-benzodioxol-5-yl)-3-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide

(1S,5R,6R)-6-N-(1,3-benzodioxol-5-yl)-3-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (PubChem CID 133142631) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is (1S,5R,6R)-6-N-(1,3-benzodioxol-5-yl)-3-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.

Molecular Properties

Compound Name(1S,5R,6R)-6-N-(1,3-benzodioxol-5-yl)-3-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
PubChem CID133142631
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name(1S,5R,6R)-6-N-(1,3-benzodioxol-5-yl)-3-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCNC(=O)N1C[C@@H]2C[C@@H](C(=O)Nc3ccc4c(c3)OCO4)[C@H](C1)O2
InChIInChI=1S/C16H19N3O5/c1-17-16(21)19-6-10-5-11(14(7-19)24-10)15(20)18-9-2-3-12-13(4-9)23-8-22-12/h2-4,10-11,14H,5-8H2,1H3,(H,17,21)(H,18,20)/t10-,11+,14-/m0/s1
InChIKeyGDOGNNOLMMDUAA-WDMOLILDSA-N
XLogP0.78
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,5R,6R)-6-N-(1,3-benzodioxol-5-yl)-3-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide with MolForge

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Related Compounds

(1R,5S,6S)-N-(1,3-benzodioxol-5-yl)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155828302
(1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133135752
(1S,5R,6R)-N-(1,3-benzodioxol-5-yl)-3-benzyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133140833
N-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155872027
(1S,2R,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7047583
(1S,2S,4S)-N-(1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7079799
1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea
CID 12876416
(3R,4R)-N-(1,3-benzodioxol-5-yl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide
CID 131923741
1-N-(1,3-benzodioxol-5-yl)-2-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109143748
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetamide
CID 75461854
2-N-(1,3-benzodioxol-5-yl)-1-N-(2-chloro-4,6-dimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109143240
trans-(1S,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropane-1-carboxamide
CID 30795803

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-6-N-(1,3-benzodioxol-5-yl)-3-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The IUPAC name of (1S,5R,6R)-6-N-(1,3-benzodioxol-5-yl)-3-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (CID 133142631) is (1S,5R,6R)-6-N-(1,3-benzodioxol-5-yl)-3-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.
What is the SMILES notation for (1S,5R,6R)-6-N-(1,3-benzodioxol-5-yl)-3-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The canonical SMILES for (1S,5R,6R)-6-N-(1,3-benzodioxol-5-yl)-3-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is CNC(=O)N1C[C@@H]2C[C@@H](C(=O)Nc3ccc4c(c3)OCO4)[C@H](C1)O2.
What is the InChIKey of (1S,5R,6R)-6-N-(1,3-benzodioxol-5-yl)-3-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The InChIKey is GDOGNNOLMMDUAA-WDMOLILDSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-17-16(21)19-6-10-5-11(14(7-19)24-10)15(20)18-9-2-3-12-13(4-9)23-8-22-12/h2-4,10-11,14H,5-8H2,1H3,(H,17,21)(H,18,20)/t10-,11+,14-/m0/s1.
What are the key properties of (1S,5R,6R)-6-N-(1,3-benzodioxol-5-yl)-3-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
(1S,5R,6R)-6-N-(1,3-benzodioxol-5-yl)-3-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide has a molecular weight of 333.34 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-6-N-(1,3-benzodioxol-5-yl)-3-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is sourced from PubChem (CID 133142631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).