1-[4-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]ethanone

C20H30N2O3 — CID 72908808

IUPAC1-[4-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CN2C[C@@H](CN3CCC(O)CC3)[C@@H](CO)C2)cc1
InChIInChI=1S/C20H30N2O3/c1-15(24)17-4-2-16(3-5-17)10-22-12-18(19(13-22)14-23)11-21-8-6-20(25)7-9-21/h2-5,18-20,23,25H,6-14H2,1H3/t18-,19-/m1/s1
InChIKeyZAMYRWKXUBYOSG-RTBURBONSA-N
MW346.47 g/mol
LogP1.39
Rot. Bonds6

About 1-[4-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]ethanone

1-[4-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]ethanone (PubChem CID 72908808) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[4-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]ethanone
PubChem CID72908808
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-[4-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CN2C[C@@H](CN3CCC(O)CC3)[C@@H](CO)C2)cc1
InChIInChI=1S/C20H30N2O3/c1-15(24)17-4-2-16(3-5-17)10-22-12-18(19(13-22)14-23)11-21-8-6-20(25)7-9-21/h2-5,18-20,23,25H,6-14H2,1H3/t18-,19-/m1/s1
InChIKeyZAMYRWKXUBYOSG-RTBURBONSA-N
XLogP1.39
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]ethanone (CID 72908808) is 1-[4-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]ethanone is CC(=O)c1ccc(CN2C[C@@H](CN3CCC(O)CC3)[C@@H](CO)C2)cc1.
What is the InChIKey of 1-[4-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]ethanone?
The InChIKey is ZAMYRWKXUBYOSG-RTBURBONSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-15(24)17-4-2-16(3-5-17)10-22-12-18(19(13-22)14-23)11-21-8-6-20(25)7-9-21/h2-5,18-20,23,25H,6-14H2,1H3/t18-,19-/m1/s1.
What are the key properties of 1-[4-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]ethanone?
1-[4-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]ethanone has a molecular weight of 346.47 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 72908808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).