4-[1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-2-hydroxyethyl]piperidine-1-carboxylic acid

C20H28N2O6 — CID 69378241

IUPAC4-[1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-2-hydroxyethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(CO)N2CCC(O)(c3ccc4c(c3)OCO4)CC2)CC1
InChIInChI=1S/C20H28N2O6/c23-12-16(14-3-7-22(8-4-14)19(24)25)21-9-5-20(26,6-10-21)15-1-2-17-18(11-15)28-13-27-17/h1-2,11,14,16,23,26H,3-10,12-13H2,(H,24,25)
InChIKeyDJASJTCSFFQZDT-UHFFFAOYSA-N
MW392.45 g/mol
LogP1.45
Rot. Bonds4

About 4-[1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-2-hydroxyethyl]piperidine-1-carboxylic acid

4-[1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-2-hydroxyethyl]piperidine-1-carboxylic acid (PubChem CID 69378241) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is 4-[1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-2-hydroxyethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-2-hydroxyethyl]piperidine-1-carboxylic acid
PubChem CID69378241
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name4-[1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-2-hydroxyethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(CO)N2CCC(O)(c3ccc4c(c3)OCO4)CC2)CC1
InChIInChI=1S/C20H28N2O6/c23-12-16(14-3-7-22(8-4-14)19(24)25)21-9-5-20(26,6-10-21)15-1-2-17-18(11-15)28-13-27-17/h1-2,11,14,16,23,26H,3-10,12-13H2,(H,24,25)
InChIKeyDJASJTCSFFQZDT-UHFFFAOYSA-N
XLogP1.45
TPSA102.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-2-hydroxyethyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

1-[4-[1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]-2-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one
CID 76839732
4-(1,3-benzodioxol-5-yl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol
CID 16673100
4-(1,3-benzodioxol-5-yl)-1-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-ol
CID 51501356
4-(1,3-benzodioxol-5-yl)-1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-ol
CID 46954921
1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-3-methyl-2-(2-methylphenyl)but-2-en-1-one
CID 143401022
4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)sulfonylpiperidin-4-ol
CID 652940
3-(1,3-benzodioxol-5-yl)oxetan-3-ol
CID 75406892
4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperidin-4-ol
CID 16673266
2-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-ium-1-yl]-N-(cyclopropylmethyl)acetamide
CID 7442593
2-ethyl-4-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)benzoic acid
CID 68967663
(1S,5S)-3-(1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98113270
[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-(6-chloro-1H-indol-3-yl)methanone
CID 59429643

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-2-hydroxyethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-2-hydroxyethyl]piperidine-1-carboxylic acid (CID 69378241) is 4-[1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-2-hydroxyethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-2-hydroxyethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-2-hydroxyethyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(C(CO)N2CCC(O)(c3ccc4c(c3)OCO4)CC2)CC1.
What is the InChIKey of 4-[1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-2-hydroxyethyl]piperidine-1-carboxylic acid?
The InChIKey is DJASJTCSFFQZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c23-12-16(14-3-7-22(8-4-14)19(24)25)21-9-5-20(26,6-10-21)15-1-2-17-18(11-15)28-13-27-17/h1-2,11,14,16,23,26H,3-10,12-13H2,(H,24,25).
What are the key properties of 4-[1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-2-hydroxyethyl]piperidine-1-carboxylic acid?
4-[1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-2-hydroxyethyl]piperidine-1-carboxylic acid has a molecular weight of 392.45 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-2-hydroxyethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 69378241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).