ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate

C16H22NO4+ — CID 6983177

IUPACethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H21NO4/c1-2-19-16(18)13-4-3-7-17(10-13)9-12-5-6-14-15(8-12)21-11-20-14/h5-6,8,13H,2-4,7,9-11H2,1H3/p+1/t13-/m0/s1
InChIKeyDWZNYABZZFDTKW-ZDUSSCGKSA-O
MW292.36 g/mol
LogP0.77
Rot. Bonds4

About ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate

ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate (PubChem CID 6983177) has the molecular formula C16H22NO4+ and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate
PubChem CID6983177
Molecular FormulaC16H22NO4+
Molecular Weight292.36 g/mol
Exact Mass292.15
IUPAC Nameethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H21NO4/c1-2-19-16(18)13-4-3-7-17(10-13)9-12-5-6-14-15(8-12)21-11-20-14/h5-6,8,13H,2-4,7,9-11H2,1H3/p+1/t13-/m0/s1
InChIKeyDWZNYABZZFDTKW-ZDUSSCGKSA-O
XLogP0.77
TPSA49.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 7986374
[(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
CID 6937903
ethyl (3R)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6934883
ethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6940010
ethyl (2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]piperidine-2-carboxylate
CID 8559348
ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939614
ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939655
ethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate
CID 7446373
ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate
CID 23995673
ethyl (3S)-1-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 25314851
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 7447465
2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone
CID 168896088

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate (CID 6983177) is ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+](Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate?
The InChIKey is DWZNYABZZFDTKW-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H21NO4/c1-2-19-16(18)13-4-3-7-17(10-13)9-12-5-6-14-15(8-12)21-11-20-14/h5-6,8,13H,2-4,7,9-11H2,1H3/p+1/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate?
ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 6983177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).