2-[3-(hydroxymethyl)pyrrol-1-yl]-1-piperidin-1-ylethanone

C12H18N2O2 — CID 66400366

IUPAC2-[3-(hydroxymethyl)pyrrol-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(Cn1ccc(CO)c1)N1CCCCC1
InChIInChI=1S/C12H18N2O2/c15-10-11-4-7-13(8-11)9-12(16)14-5-2-1-3-6-14/h4,7-8,15H,1-3,5-6,9-10H2
InChIKeyZXSRDTWYVMKYNM-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.99
Rot. Bonds3

About 2-[3-(hydroxymethyl)pyrrol-1-yl]-1-piperidin-1-ylethanone

2-[3-(hydroxymethyl)pyrrol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 66400366) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)pyrrol-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)pyrrol-1-yl]-1-piperidin-1-ylethanone
PubChem CID66400366
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-[3-(hydroxymethyl)pyrrol-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(Cn1ccc(CO)c1)N1CCCCC1
InChIInChI=1S/C12H18N2O2/c15-10-11-4-7-13(8-11)9-12(16)14-5-2-1-3-6-14/h4,7-8,15H,1-3,5-6,9-10H2
InChIKeyZXSRDTWYVMKYNM-UHFFFAOYSA-N
XLogP0.99
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(methylaminomethyl)pyrrol-1-yl]-1-pyrrolidin-1-ylethanone
CID 66405103
1-[1-[2-(azepan-1-yl)-2-oxoethyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79097587
2-[3-(cyclopropanecarbonyl)pyrrol-1-yl]-1-pyrrolidin-1-ylethanone
CID 79097252
1-(azepan-1-yl)-2-[3-(1-hydroxypropyl)pyrrol-1-yl]ethanone
CID 79105113
1-(azepan-1-yl)-2-[3-[1-(methylamino)propyl]pyrrol-1-yl]ethanone
CID 79105496
1-(azepan-1-yl)-2-[3-[1-(propylamino)ethyl]pyrrol-1-yl]ethanone
CID 79109034
2-[3-[(tert-butylamino)methyl]pyrrol-1-yl]-1-morpholin-4-ylethanone
CID 66403976
1-(4-methylpiperazin-1-yl)-2-[3-(propylaminomethyl)pyrrol-1-yl]ethanone
CID 66404328
1-(azepan-1-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone
CID 55048705
2-[4-(hydroxymethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 113371968
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
2-[3-(1-aminoethyl)pyrrol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 79101984

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)pyrrol-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[3-(hydroxymethyl)pyrrol-1-yl]-1-piperidin-1-ylethanone (CID 66400366) is 2-[3-(hydroxymethyl)pyrrol-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[3-(hydroxymethyl)pyrrol-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[3-(hydroxymethyl)pyrrol-1-yl]-1-piperidin-1-ylethanone is O=C(Cn1ccc(CO)c1)N1CCCCC1.
What is the InChIKey of 2-[3-(hydroxymethyl)pyrrol-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is ZXSRDTWYVMKYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c15-10-11-4-7-13(8-11)9-12(16)14-5-2-1-3-6-14/h4,7-8,15H,1-3,5-6,9-10H2.
What are the key properties of 2-[3-(hydroxymethyl)pyrrol-1-yl]-1-piperidin-1-ylethanone?
2-[3-(hydroxymethyl)pyrrol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 222.29 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)pyrrol-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 66400366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).