3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-oxopropanoate

C15H17N2O5- — CID 2051756

IUPAC3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-oxopropanoate
SMILESO=C([O-])CC(=O)N1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C15H18N2O5/c18-14(10-15(19)20)17-5-3-16(4-6-17)11-1-2-12-13(9-11)22-8-7-21-12/h1-2,9H,3-8,10H2,(H,19,20)/p-1
InChIKeyGUKKTJVUHMOWLA-UHFFFAOYSA-M
MW305.31 g/mol
LogP-0.75
Rot. Bonds3

About 3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-oxopropanoate

3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-oxopropanoate (PubChem CID 2051756) has the molecular formula C15H17N2O5- and a molecular weight of 305.31 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Name3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-oxopropanoate
PubChem CID2051756
Molecular FormulaC15H17N2O5-
Molecular Weight305.31 g/mol
Exact Mass305.11
IUPAC Name3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-oxopropanoate
SMILESO=C([O-])CC(=O)N1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C15H18N2O5/c18-14(10-15(19)20)17-5-3-16(4-6-17)11-1-2-12-13(9-11)22-8-7-21-12/h1-2,9H,3-8,10H2,(H,19,20)/p-1
InChIKeyGUKKTJVUHMOWLA-UHFFFAOYSA-M
XLogP-0.75
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one
CID 110363875
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethylpiperazine-1-carboxamide
CID 110363934
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-enylpiperazine-1-carboxamide
CID 113103733
N-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
CID 113103928
(4-chlorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methanone
CID 110363916
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylphenyl)piperazine-1-carboxamide
CID 113112062
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113112475
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 56504292
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113114068
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942469
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine
CID 110363942

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-oxopropanoate?
The IUPAC name of 3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-oxopropanoate (CID 2051756) is 3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-oxopropanoate.
What is the SMILES notation for 3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-oxopropanoate?
The canonical SMILES for 3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-oxopropanoate is O=C([O-])CC(=O)N1CCN(c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-oxopropanoate?
The InChIKey is GUKKTJVUHMOWLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18N2O5/c18-14(10-15(19)20)17-5-3-16(4-6-17)11-1-2-12-13(9-11)22-8-7-21-12/h1-2,9H,3-8,10H2,(H,19,20)/p-1.
What are the key properties of 3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-oxopropanoate?
3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-oxopropanoate has a molecular weight of 305.31 g/mol, XLogP of -0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 2051756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).