2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-1-(1-methylpyrrol-2-yl)ethanone

C13H20N2O3 — CID 81204408

IUPAC2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-1-(1-methylpyrrol-2-yl)ethanone
SMILESCC1COC(CO)CN1CC(=O)c1cccn1C
InChIInChI=1S/C13H20N2O3/c1-10-9-18-11(8-16)6-15(10)7-13(17)12-4-3-5-14(12)2/h3-5,10-11,16H,6-9H2,1-2H3
InChIKeyLSRTVSVTRRWYQF-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.29
Rot. Bonds4

About 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-1-(1-methylpyrrol-2-yl)ethanone

2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-1-(1-methylpyrrol-2-yl)ethanone (PubChem CID 81204408) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-1-(1-methylpyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-1-(1-methylpyrrol-2-yl)ethanone
PubChem CID81204408
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-1-(1-methylpyrrol-2-yl)ethanone
SMILESCC1COC(CO)CN1CC(=O)c1cccn1C
InChIInChI=1S/C13H20N2O3/c1-10-9-18-11(8-16)6-15(10)7-13(17)12-4-3-5-14(12)2/h3-5,10-11,16H,6-9H2,1-2H3
InChIKeyLSRTVSVTRRWYQF-UHFFFAOYSA-N
XLogP0.29
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-1-(1-methylpyrrol-2-yl)ethanone?
The IUPAC name of 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-1-(1-methylpyrrol-2-yl)ethanone (CID 81204408) is 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-1-(1-methylpyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-1-(1-methylpyrrol-2-yl)ethanone?
The canonical SMILES for 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-1-(1-methylpyrrol-2-yl)ethanone is CC1COC(CO)CN1CC(=O)c1cccn1C.
What is the InChIKey of 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-1-(1-methylpyrrol-2-yl)ethanone?
The InChIKey is LSRTVSVTRRWYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-10-9-18-11(8-16)6-15(10)7-13(17)12-4-3-5-14(12)2/h3-5,10-11,16H,6-9H2,1-2H3.
What are the key properties of 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-1-(1-methylpyrrol-2-yl)ethanone?
2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-1-(1-methylpyrrol-2-yl)ethanone has a molecular weight of 252.31 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-1-(1-methylpyrrol-2-yl)ethanone is sourced from PubChem (CID 81204408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).