1-(3-hydroxypiperidin-1-yl)but-3-en-1-one

C9H15NO2 — CID 62677982

IUPAC1-(3-hydroxypiperidin-1-yl)but-3-en-1-one
SMILESC=CCC(=O)N1CCCC(O)C1
InChIInChI=1S/C9H15NO2/c1-2-4-9(12)10-6-3-5-8(11)7-10/h2,8,11H,1,3-7H2
InChIKeyNNYGUMZZCYBFTM-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.55
Rot. Bonds2

About 1-(3-hydroxypiperidin-1-yl)but-3-en-1-one

1-(3-hydroxypiperidin-1-yl)but-3-en-1-one (PubChem CID 62677982) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-(3-hydroxypiperidin-1-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(3-hydroxypiperidin-1-yl)but-3-en-1-one
PubChem CID62677982
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-(3-hydroxypiperidin-1-yl)but-3-en-1-one
SMILESC=CCC(=O)N1CCCC(O)C1
InChIInChI=1S/C9H15NO2/c1-2-4-9(12)10-6-3-5-8(11)7-10/h2,8,11H,1,3-7H2
InChIKeyNNYGUMZZCYBFTM-UHFFFAOYSA-N
XLogP0.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-3-hydroxypiperidin-1-yl]pent-4-en-1-one
CID 107224564
3-(3-hydroxypiperidin-1-yl)-3-oxopropanoic acid
CID 62232255
2-(1-aminocyclopentyl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 64683579
ethyl (3R)-1-but-3-enoylpiperidine-3-carboxylate
CID 115538775
1-(aziridin-1-yl)but-3-en-1-one
CID 170562782
1-(3-hydroxypiperidin-1-yl)-2-(propan-2-ylamino)ethanone
CID 60841645
1-[(3S)-3-hydroxypiperidin-1-yl]pentan-1-one
CID 107224759
5-hydroxy-1-[(3S)-3-hydroxypiperidin-1-yl]pentan-1-one
CID 107877953
5-amino-1-[(3S)-3-hydroxypiperidin-1-yl]pentan-1-one
CID 107222956
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]but-3-en-1-one
CID 114799302
(1-aminocyclobutyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107222967
2-azido-1-(3-hydroxypiperidin-1-yl)ethanone
CID 121201262

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypiperidin-1-yl)but-3-en-1-one?
The IUPAC name of 1-(3-hydroxypiperidin-1-yl)but-3-en-1-one (CID 62677982) is 1-(3-hydroxypiperidin-1-yl)but-3-en-1-one.
What is the SMILES notation for 1-(3-hydroxypiperidin-1-yl)but-3-en-1-one?
The canonical SMILES for 1-(3-hydroxypiperidin-1-yl)but-3-en-1-one is C=CCC(=O)N1CCCC(O)C1.
What is the InChIKey of 1-(3-hydroxypiperidin-1-yl)but-3-en-1-one?
The InChIKey is NNYGUMZZCYBFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-4-9(12)10-6-3-5-8(11)7-10/h2,8,11H,1,3-7H2.
What are the key properties of 1-(3-hydroxypiperidin-1-yl)but-3-en-1-one?
1-(3-hydroxypiperidin-1-yl)but-3-en-1-one has a molecular weight of 169.22 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypiperidin-1-yl)but-3-en-1-one is sourced from PubChem (CID 62677982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).