2,2,2-trichloroethyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate

C23H22Cl3NO7 — CID 118721895

IUPAC2,2,2-trichloroethyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H22Cl3NO7/c24-22(25,26)11-30-21(28)27-7-5-14(6-8-27)23(29,15-1-3-17-19(9-15)33-12-31-17)16-2-4-18-20(10-16)34-13-32-18/h1-4,9-10,14,29H,5-8,11-13H2
InChIKeyBVOYVEQDOMCEQH-UHFFFAOYSA-N
MW530.79 g/mol
LogP4.60
Rot. Bonds4

About 2,2,2-trichloroethyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate

2,2,2-trichloroethyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 118721895) has the molecular formula C23H22Cl3NO7 and a molecular weight of 530.79 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate
PubChem CID118721895
Molecular FormulaC23H22Cl3NO7
Molecular Weight530.79 g/mol
Exact Mass529.05
IUPAC Name2,2,2-trichloroethyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H22Cl3NO7/c24-22(25,26)11-30-21(28)27-7-5-14(6-8-27)23(29,15-1-3-17-19(9-15)33-12-31-17)16-2-4-18-20(10-16)34-13-32-18/h1-4,9-10,14,29H,5-8,11-13H2
InChIKeyBVOYVEQDOMCEQH-UHFFFAOYSA-N
XLogP4.60
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.79
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate (CID 118721895) is 2,2,2-trichloroethyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate is O=C(OCC(Cl)(Cl)Cl)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2,2,2-trichloroethyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is BVOYVEQDOMCEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3NO7/c24-22(25,26)11-30-21(28)27-7-5-14(6-8-27)23(29,15-1-3-17-19(9-15)33-12-31-17)16-2-4-18-20(10-16)34-13-32-18/h1-4,9-10,14,29H,5-8,11-13H2.
What are the key properties of 2,2,2-trichloroethyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate?
2,2,2-trichloroethyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 530.79 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 118721895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).