tert-butyl 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazine-1-carboxylate;6-chloro-2,3-dihydro-1,4-benzodioxin-5-amine

C25H31Cl2N3O6 — CID 118064922

About tert-butyl 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazine-1-carboxylate;6-chloro-2,3-dihydro-1,4-benzodioxin-5-amine

tert-butyl 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazine-1-carboxylate;6-chloro-2,3-dihydro-1,4-benzodioxin-5-amine (PubChem CID 118064922) has the molecular formula C25H31Cl2N3O6 and a molecular weight of 540.44 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazine-1-carboxylate;6-chloro-2,3-dihydro-1,4-benzodioxin-5-amine.

Molecular Properties

• Compound Name: tert-butyl 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazine-1-carboxylate;6-chloro-2,3-dihydro-1,4-benzodioxin-5-amine
• PubChem CID: 118064922
• Molecular Formula: C25H31Cl2N3O6
• Molecular Weight: 540.44 g/mol
• Exact Mass: 539.16
• IUPAC Name: tert-butyl 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazine-1-carboxylate;6-chloro-2,3-dihydro-1,4-benzodioxin-5-amine
• SMILES: CC(C)(C)OC(=O)N1CCN(c2c(Cl)ccc3c2OCCO3)CC1.Nc1c(Cl)ccc2c1OCCO2
• InChI: InChI=1S/C17H23ClN2O4.C8H8ClNO2/c1-17(2,3)24-16(21)20-8-6-19(7-9-20)14-12(18)4-5-13-15(14)23-11-10-22-13;9-5-1-2-6-8(7(5)10)12-4-3-11-6/h4-5H,6-11H2,1-3H3;1-2H,3-4,10H2
• InChIKey: QZLCSNHZXBAXGB-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 95.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.44
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazine-1-carboxylate;6-chloro-2,3-dihydro-1,4-benzodioxin-5-amine?

The IUPAC name of tert-butyl 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazine-1-carboxylate;6-chloro-2,3-dihydro-1,4-benzodioxin-5-amine (CID 118064922) is tert-butyl 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazine-1-carboxylate;6-chloro-2,3-dihydro-1,4-benzodioxin-5-amine.

What is the SMILES notation for tert-butyl 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazine-1-carboxylate;6-chloro-2,3-dihydro-1,4-benzodioxin-5-amine?

The canonical SMILES for tert-butyl 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazine-1-carboxylate;6-chloro-2,3-dihydro-1,4-benzodioxin-5-amine is CC(C)(C)OC(=O)N1CCN(c2c(Cl)ccc3c2OCCO3)CC1.Nc1c(Cl)ccc2c1OCCO2.

What is the InChIKey of tert-butyl 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazine-1-carboxylate;6-chloro-2,3-dihydro-1,4-benzodioxin-5-amine?

The InChIKey is QZLCSNHZXBAXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4.C8H8ClNO2/c1-17(2,3)24-16(21)20-8-6-19(7-9-20)14-12(18)4-5-13-15(14)23-11-10-22-13;9-5-1-2-6-8(7(5)10)12-4-3-11-6/h4-5H,6-11H2,1-3H3;1-2H,3-4,10H2.

What are the key properties of tert-butyl 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazine-1-carboxylate;6-chloro-2,3-dihydro-1,4-benzodioxin-5-amine?

tert-butyl 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazine-1-carboxylate;6-chloro-2,3-dihydro-1,4-benzodioxin-5-amine has a molecular weight of 540.44 g/mol, XLogP of 4.86, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazine-1-carboxylate;6-chloro-2,3-dihydro-1,4-benzodioxin-5-amine is sourced from PubChem (CID 118064922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).