[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol

C22H26ClNO4 — CID 25479616

IUPAC[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol
SMILESOC[C@@]1(CCOc2ccccc2)CCCN(Cc2cc3c(cc2Cl)OCO3)C1
InChIInChI=1S/C22H26ClNO4/c23-19-12-21-20(27-16-28-21)11-17(19)13-24-9-4-7-22(14-24,15-25)8-10-26-18-5-2-1-3-6-18/h1-3,5-6,11-12,25H,4,7-10,13-16H2/t22-/m1/s1
InChIKeyJZQZGGCKFPQMAF-JOCHJYFZSA-N
MW403.91 g/mol
LogP4.11
Rot. Bonds7

About [(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol

[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol (PubChem CID 25479616) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is [(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol
PubChem CID25479616
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Name[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol
SMILESOC[C@@]1(CCOc2ccccc2)CCCN(Cc2cc3c(cc2Cl)OCO3)C1
InChIInChI=1S/C22H26ClNO4/c23-19-12-21-20(27-16-28-21)11-17(19)13-24-9-4-7-22(14-24,15-25)8-10-26-18-5-2-1-3-6-18/h1-3,5-6,11-12,25H,4,7-10,13-16H2/t22-/m1/s1
InChIKeyJZQZGGCKFPQMAF-JOCHJYFZSA-N
XLogP4.11
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol?
The IUPAC name of [(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol (CID 25479616) is [(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol.
What is the SMILES notation for [(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol?
The canonical SMILES for [(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol is OC[C@@]1(CCOc2ccccc2)CCCN(Cc2cc3c(cc2Cl)OCO3)C1.
What is the InChIKey of [(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol?
The InChIKey is JZQZGGCKFPQMAF-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H26ClNO4/c23-19-12-21-20(27-16-28-21)11-17(19)13-24-9-4-7-22(14-24,15-25)8-10-26-18-5-2-1-3-6-18/h1-3,5-6,11-12,25H,4,7-10,13-16H2/t22-/m1/s1.
What are the key properties of [(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol?
[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol has a molecular weight of 403.91 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol is sourced from PubChem (CID 25479616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).