1-[5-[[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone

C14H22N2O3 — CID 72885187

IUPAC1-[5-[[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(CN2CC[C@](C)(O)[C@@H](O)C2)n(C)c1
InChIInChI=1S/C14H22N2O3/c1-10(17)11-6-12(15(3)7-11)8-16-5-4-14(2,19)13(18)9-16/h6-7,13,18-19H,4-5,8-9H2,1-3H3/t13-,14-/m0/s1
InChIKeyIAZTVKVWMKQEGI-KBPBESRZSA-N
MW266.34 g/mol
LogP0.55
Rot. Bonds3

About 1-[5-[[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone

1-[5-[[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone (PubChem CID 72885187) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[5-[[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone
PubChem CID72885187
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name1-[5-[[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(CN2CC[C@](C)(O)[C@@H](O)C2)n(C)c1
InChIInChI=1S/C14H22N2O3/c1-10(17)11-6-12(15(3)7-11)8-16-5-4-14(2,19)13(18)9-16/h6-7,13,18-19H,4-5,8-9H2,1-3H3/t13-,14-/m0/s1
InChIKeyIAZTVKVWMKQEGI-KBPBESRZSA-N
XLogP0.55
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[5-[[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone with MolForge

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Related Compounds

3-[2-Hydroxyethyl(methyl)amino]-1-pyridin-3-ylpropan-1-one
CID 46231672
3-[Tert-butyl(2-hydroxyethyl)amino]-1-pyridin-3-ylpropan-1-one
CID 46231673
3-[Bis(2-hydroxyethyl)amino]-1-pyridin-3-ylpropan-1-one
CID 46231674
3-[Butyl(2-hydroxyethyl)amino]-1-pyridin-3-ylpropan-1-one
CID 46231675
3-[2-Hydroxyethyl(propan-2-yl)amino]-1-pyridin-3-ylpropan-1-one
CID 46231676
US10214537, Example 150
CID 132220331
1-(5-{[(3R*,4R*)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone
CID 70757901
1-[5-({(3R*,4R*)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl}methyl)-1-methyl-1H-pyrrol-3-yl]ethanone
CID 72920896
1-[1-(2-Hydroxy-3-piperazin-1-yl-propyl)-2,4-dimethyl-1H-pyrrol-3-yl]-ethanone
CID 6489061
1-(5-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone
CID 70727063
8-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70729567
1-{1-methyl-5-[(3-morpholin-4-ylazetidin-1-yl)methyl]-1H-pyrrol-3-yl}ethanone
CID 77091157

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone (CID 72885187) is 1-[5-[[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone is CC(=O)c1cc(CN2CC[C@](C)(O)[C@@H](O)C2)n(C)c1.
What is the InChIKey of 1-[5-[[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone?
The InChIKey is IAZTVKVWMKQEGI-KBPBESRZSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-10(17)11-6-12(15(3)7-11)8-16-5-4-14(2,19)13(18)9-16/h6-7,13,18-19H,4-5,8-9H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 1-[5-[[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone?
1-[5-[[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone has a molecular weight of 266.34 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone is sourced from PubChem (CID 72885187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).