1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone

C19H31N3O3 — CID 72920896

IUPAC1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(CN2C[C@@H](CN3CCC(O)CC3)[C@@H](CO)C2)n(C)c1
InChIInChI=1S/C19H31N3O3/c1-14(24)15-7-18(20(2)8-15)12-22-10-16(17(11-22)13-23)9-21-5-3-19(25)4-6-21/h7-8,16-17,19,23,25H,3-6,9-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyRTHBBLLYLRWOHW-IAGOWNOFSA-N
MW349.48 g/mol
LogP0.72
Rot. Bonds6

About 1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone

1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone (PubChem CID 72920896) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone
PubChem CID72920896
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(CN2C[C@@H](CN3CCC(O)CC3)[C@@H](CO)C2)n(C)c1
InChIInChI=1S/C19H31N3O3/c1-14(24)15-7-18(20(2)8-15)12-22-10-16(17(11-22)13-23)9-21-5-3-19(25)4-6-21/h7-8,16-17,19,23,25H,3-6,9-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyRTHBBLLYLRWOHW-IAGOWNOFSA-N
XLogP0.72
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone (CID 72920896) is 1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone is CC(=O)c1cc(CN2C[C@@H](CN3CCC(O)CC3)[C@@H](CO)C2)n(C)c1.
What is the InChIKey of 1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone?
The InChIKey is RTHBBLLYLRWOHW-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-14(24)15-7-18(20(2)8-15)12-22-10-16(17(11-22)13-23)9-21-5-3-19(25)4-6-21/h7-8,16-17,19,23,25H,3-6,9-13H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone?
1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone has a molecular weight of 349.48 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone is sourced from PubChem (CID 72920896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).