1-(3-hydroxypiperidin-1-yl)-4-(1H-pyrrol-2-yl)butan-1-one

C13H20N2O2 — CID 115277012

IUPAC1-(3-hydroxypiperidin-1-yl)-4-(1H-pyrrol-2-yl)butan-1-one
SMILESO=C(CCCc1ccc[nH]1)N1CCCC(O)C1
InChIInChI=1S/C13H20N2O2/c16-12-6-3-9-15(10-12)13(17)7-1-4-11-5-2-8-14-11/h2,5,8,12,14,16H,1,3-4,6-7,9-10H2
InChIKeyMTNXDESGKXDHHH-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.32
Rot. Bonds4

About 1-(3-hydroxypiperidin-1-yl)-4-(1H-pyrrol-2-yl)butan-1-one

1-(3-hydroxypiperidin-1-yl)-4-(1H-pyrrol-2-yl)butan-1-one (PubChem CID 115277012) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(3-hydroxypiperidin-1-yl)-4-(1H-pyrrol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(3-hydroxypiperidin-1-yl)-4-(1H-pyrrol-2-yl)butan-1-one
PubChem CID115277012
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-(3-hydroxypiperidin-1-yl)-4-(1H-pyrrol-2-yl)butan-1-one
SMILESO=C(CCCc1ccc[nH]1)N1CCCC(O)C1
InChIInChI=1S/C13H20N2O2/c16-12-6-3-9-15(10-12)13(17)7-1-4-11-5-2-8-14-11/h2,5,8,12,14,16H,1,3-4,6-7,9-10H2
InChIKeyMTNXDESGKXDHHH-UHFFFAOYSA-N
XLogP1.32
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(1H-pyrrol-2-yl)butanoyl]piperidin-3-one
CID 115277163
1-(3-hydroxypiperidin-1-yl)-4-(2-methylphenyl)butan-1-one
CID 115277015
1-(4-hydroxy-2,2-dimethylpiperidin-1-yl)-4-(1H-pyrrol-2-yl)butan-1-one
CID 115276035
1-[(3S)-3-hydroxypiperidin-1-yl]pentan-1-one
CID 107224759
5-hydroxy-1-[(3S)-3-hydroxypiperidin-1-yl]pentan-1-one
CID 107877953
1-(3-aminopiperidin-1-yl)-2-(1H-pyrrol-2-yl)ethanone
CID 115277206
5-amino-1-[(3S)-3-hydroxypiperidin-1-yl]pentan-1-one
CID 107222956
3-(2-chlorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 93032761
1-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 107224305
1-[(3S)-3-hydroxypiperidin-1-yl]decan-1-one
CID 94842553
1-(3-hydroxypiperidin-1-yl)-5,5-dimethylhexan-1-one
CID 110935763
4-amino-1-(3-hydroxypiperidin-1-yl)-4-phenylbutan-1-one
CID 55204912

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypiperidin-1-yl)-4-(1H-pyrrol-2-yl)butan-1-one?
The IUPAC name of 1-(3-hydroxypiperidin-1-yl)-4-(1H-pyrrol-2-yl)butan-1-one (CID 115277012) is 1-(3-hydroxypiperidin-1-yl)-4-(1H-pyrrol-2-yl)butan-1-one.
What is the SMILES notation for 1-(3-hydroxypiperidin-1-yl)-4-(1H-pyrrol-2-yl)butan-1-one?
The canonical SMILES for 1-(3-hydroxypiperidin-1-yl)-4-(1H-pyrrol-2-yl)butan-1-one is O=C(CCCc1ccc[nH]1)N1CCCC(O)C1.
What is the InChIKey of 1-(3-hydroxypiperidin-1-yl)-4-(1H-pyrrol-2-yl)butan-1-one?
The InChIKey is MTNXDESGKXDHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c16-12-6-3-9-15(10-12)13(17)7-1-4-11-5-2-8-14-11/h2,5,8,12,14,16H,1,3-4,6-7,9-10H2.
What are the key properties of 1-(3-hydroxypiperidin-1-yl)-4-(1H-pyrrol-2-yl)butan-1-one?
1-(3-hydroxypiperidin-1-yl)-4-(1H-pyrrol-2-yl)butan-1-one has a molecular weight of 236.31 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypiperidin-1-yl)-4-(1H-pyrrol-2-yl)butan-1-one is sourced from PubChem (CID 115277012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).