ethyl 1-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxylate

C16H21NO4 — CID 2838546

IUPACethyl 1-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(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
InChIKeyDWZNYABZZFDTKW-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.19
Rot. Bonds4

About ethyl 1-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxylate

ethyl 1-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxylate (PubChem CID 2838546) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 1-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxylate
PubChem CID2838546
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl 1-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(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
InChIKeyDWZNYABZZFDTKW-UHFFFAOYSA-N
XLogP2.19
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Pifarnine
CID 6436032
1-(3,4-Methylenedioxybenzyl)-4-(1-oxobutyl)piperazine
CID 198798
ethyl 1-[(2E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 1539302
Piperazine, 1-(3,4-methylenedioxybenzyl)-4-(3-phenylallyl)-, (E)-
CID 792793
Piperazine, 1-methyl-4-(3,4-methylenedioxybenzyl)-
CID 763198
1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-methylbenzyl)piperazine
CID 792761
Ethyl 4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinecarboxylate
CID 783485
1-(3-Benzo[1,3]dioxol-5-yl-acryloyl)-piperidine-4-carboxylic acid methyl ester
CID 787348
Benzo[1,3]dioxol-5-ylmethyl-(2,2-dimethyl-tetrahydro-pyran-4-yl)-amine
CID 3149167
1-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 670803
Ethyl 1-(3-phenoxybenzyl)-3-piperidinecarboxylate
CID 2838057
Ethyl 1-(1,3-benzodioxol-5-ylcarbonyl)piperidine-4-carboxylate
CID 660812

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxylate (CID 2838546) is ethyl 1-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of ethyl 1-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxylate?
The InChIKey is DWZNYABZZFDTKW-UHFFFAOYSA-N. 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.
What are the key properties of ethyl 1-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxylate?
ethyl 1-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxylate is sourced from PubChem (CID 2838546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).