[(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone

C18H25N2O3+ — CID 6937903

IUPAC[(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1CCC[NH+](Cc2ccc3c(c2)OCO3)C1)N1CCCC1
InChIInChI=1S/C18H24N2O3/c21-18(20-8-1-2-9-20)15-4-3-7-19(12-15)11-14-5-6-16-17(10-14)23-13-22-16/h5-6,10,15H,1-4,7-9,11-13H2/p+1/t15-/m1/s1
InChIKeyCSJCIXFJSDWFOE-OAHLLOKOSA-O
MW317.41 g/mol
LogP0.83
Rot. Bonds3

About [(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone

[(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 6937903) has the molecular formula C18H25N2O3+ and a molecular weight of 317.41 g/mol. Its IUPAC name is [(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID6937903
Molecular FormulaC18H25N2O3+
Molecular Weight317.41 g/mol
Exact Mass317.19
IUPAC Name[(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1CCC[NH+](Cc2ccc3c(c2)OCO3)C1)N1CCCC1
InChIInChI=1S/C18H24N2O3/c21-18(20-8-1-2-9-20)15-4-3-7-19(12-15)11-14-5-6-16-17(10-14)23-13-22-16/h5-6,10,15H,1-4,7-9,11-13H2/p+1/t15-/m1/s1
InChIKeyCSJCIXFJSDWFOE-OAHLLOKOSA-O
XLogP0.83
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate
CID 6983177
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344773
trans-(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]cyclohexane-1-carboxylate
CID 7645892
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methanone
CID 6963945
azepan-1-yl-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]piperidin-1-ium-3-yl]methanone
CID 7114273
azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7472159
pyrrolidin-1-yl-[(3R)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026483
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 31949439
pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026485
[1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
CID 44662902
azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 4746131

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone (CID 6937903) is [(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone is O=C([C@@H]1CCC[NH+](Cc2ccc3c(c2)OCO3)C1)N1CCCC1.
What is the InChIKey of [(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is CSJCIXFJSDWFOE-OAHLLOKOSA-O. The full InChI is InChI=1S/C18H24N2O3/c21-18(20-8-1-2-9-20)15-4-3-7-19(12-15)11-14-5-6-16-17(10-14)23-13-22-16/h5-6,10,15H,1-4,7-9,11-13H2/p+1/t15-/m1/s1.
What are the key properties of [(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone?
[(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 317.41 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 6937903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).