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

C28H27NO7 — CID 118721894

IUPACbenzyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C28H27NO7/c30-27(32-16-19-4-2-1-3-5-19)29-12-10-20(11-13-29)28(31,21-6-8-23-25(14-21)35-17-33-23)22-7-9-24-26(15-22)36-18-34-24/h1-9,14-15,20,31H,10-13,16-18H2
InChIKeyBUKZPULTUFEPFI-UHFFFAOYSA-N
MW489.52 g/mol
LogP4.43
Rot. Bonds5

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

benzyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 118721894) has the molecular formula C28H27NO7 and a molecular weight of 489.52 g/mol. Its IUPAC name is benzyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate
PubChem CID118721894
Molecular FormulaC28H27NO7
Molecular Weight489.52 g/mol
Exact Mass489.18
IUPAC Namebenzyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C28H27NO7/c30-27(32-16-19-4-2-1-3-5-19)29-12-10-20(11-13-29)28(31,21-6-8-23-25(14-21)35-17-33-23)22-7-9-24-26(15-22)36-18-34-24/h1-9,14-15,20,31H,10-13,16-18H2
InChIKeyBUKZPULTUFEPFI-UHFFFAOYSA-N
XLogP4.43
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate (CID 118721894) is benzyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of benzyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is BUKZPULTUFEPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO7/c30-27(32-16-19-4-2-1-3-5-19)29-12-10-20(11-13-29)28(31,21-6-8-23-25(14-21)35-17-33-23)22-7-9-24-26(15-22)36-18-34-24/h1-9,14-15,20,31H,10-13,16-18H2.
What are the key properties of benzyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate?
benzyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 489.52 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 118721894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).