ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate

C16H20N2O5 — CID 110368868

IUPACethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H20N2O5/c1-2-21-16(20)18-7-5-17(6-8-18)10-13(19)12-3-4-14-15(9-12)23-11-22-14/h3-4,9H,2,5-8,10-11H2,1H3
InChIKeyPMRVBODHJPMMLQ-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.37
Rot. Bonds4

About ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate

ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 110368868) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID110368868
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Nameethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H20N2O5/c1-2-21-16(20)18-7-5-17(6-8-18)10-13(19)12-3-4-14-15(9-12)23-11-22-14/h3-4,9H,2,5-8,10-11H2,1H3
InChIKeyPMRVBODHJPMMLQ-UHFFFAOYSA-N
XLogP1.37
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone
CID 110368836
ethyl 4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 110368813
4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde
CID 94285024
1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 110368732
ethyl 4-[1,3-benzodioxole-5-carbonyl(methyl)amino]piperidine-1-carboxylate
CID 110866788
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]ethanone
CID 110368754
1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 110368853
1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110368849
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]pentan-1-one
CID 110368734

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate (CID 110368868) is ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is PMRVBODHJPMMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-2-21-16(20)18-7-5-17(6-8-18)10-13(19)12-3-4-14-15(9-12)23-11-22-14/h3-4,9H,2,5-8,10-11H2,1H3.
What are the key properties of ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate?
ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 110368868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).