ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate

C16H20N2O5 — CID 756603

IUPACethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C16H20N2O5/c1-2-21-16(20)18-9-7-17(8-10-18)15(19)14-11-22-12-5-3-4-6-13(12)23-14/h3-6,14H,2,7-11H2,1H3/t14-/m1/s1
InChIKeyWYLJLUIQIALLJB-CQSZACIVSA-N
MW320.35 g/mol
LogP1.13
Rot. Bonds2

About ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 756603) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
PubChem CID756603
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Nameethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C16H20N2O5/c1-2-21-16(20)18-9-7-17(8-10-18)15(19)14-11-22-12-5-3-4-6-13(12)23-14/h3-6,14H,2,7-11H2,1H3/t14-/m1/s1
InChIKeyWYLJLUIQIALLJB-CQSZACIVSA-N
XLogP1.13
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
ethyl 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
CID 67447352
ethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate
CID 43920615
1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 40899690
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(ethylamino)piperidin-1-yl]methanone
CID 60818054
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]methanone
CID 118786714
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]methanone
CID 125175537
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-phenylethanone
CID 166185312
ethyl 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-5-nitrobenzoate
CID 43010601

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate (CID 756603) is ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1.
What is the InChIKey of ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is WYLJLUIQIALLJB-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-2-21-16(20)18-9-7-17(8-10-18)15(19)14-11-22-12-5-3-4-6-13(12)23-14/h3-6,14H,2,7-11H2,1H3/t14-/m1/s1.
What are the key properties of ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 756603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).