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

C18H27NO4 — CID 97146559

IUPAC[(3R)-3-(2-methoxyethyl)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methanol
SMILESCOCC[C@]1(CO)CCCN(Cc2cc3c(cc2C)OCO3)C1
InChIInChI=1S/C18H27NO4/c1-14-8-16-17(23-13-22-16)9-15(14)10-19-6-3-4-18(11-19,12-20)5-7-21-2/h8-9,20H,3-7,10-13H2,1-2H3/t18-/m1/s1
InChIKeyXOZWAUNSPKJWEC-GOSISDBHSA-N
MW321.42 g/mol
LogP2.33
Rot. Bonds6

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

[(3R)-3-(2-methoxyethyl)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methanol (PubChem CID 97146559) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is [(3R)-3-(2-methoxyethyl)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R)-3-(2-methoxyethyl)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methanol
PubChem CID97146559
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name[(3R)-3-(2-methoxyethyl)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methanol
SMILESCOCC[C@]1(CO)CCCN(Cc2cc3c(cc2C)OCO3)C1
InChIInChI=1S/C18H27NO4/c1-14-8-16-17(23-13-22-16)9-15(14)10-19-6-3-4-18(11-19,12-20)5-7-21-2/h8-9,20H,3-7,10-13H2,1-2H3/t18-/m1/s1
InChIKeyXOZWAUNSPKJWEC-GOSISDBHSA-N
XLogP2.33
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(2-methoxyethyl)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methanol?
The IUPAC name of [(3R)-3-(2-methoxyethyl)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methanol (CID 97146559) is [(3R)-3-(2-methoxyethyl)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methanol.
What is the SMILES notation for [(3R)-3-(2-methoxyethyl)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methanol?
The canonical SMILES for [(3R)-3-(2-methoxyethyl)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methanol is COCC[C@]1(CO)CCCN(Cc2cc3c(cc2C)OCO3)C1.
What is the InChIKey of [(3R)-3-(2-methoxyethyl)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methanol?
The InChIKey is XOZWAUNSPKJWEC-GOSISDBHSA-N. The full InChI is InChI=1S/C18H27NO4/c1-14-8-16-17(23-13-22-16)9-15(14)10-19-6-3-4-18(11-19,12-20)5-7-21-2/h8-9,20H,3-7,10-13H2,1-2H3/t18-/m1/s1.
What are the key properties of [(3R)-3-(2-methoxyethyl)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methanol?
[(3R)-3-(2-methoxyethyl)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methanol has a molecular weight of 321.42 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(2-methoxyethyl)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methanol is sourced from PubChem (CID 97146559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).