3-[1-(3-hydroxypropyl)piperidin-4-yl]but-3-en-2-one

C12H21NO2 — CID 146478395

IUPAC3-[1-(3-hydroxypropyl)piperidin-4-yl]but-3-en-2-one
SMILESC=C(C(C)=O)C1CCN(CCCO)CC1
InChIInChI=1S/C12H21NO2/c1-10(11(2)15)12-4-7-13(8-5-12)6-3-9-14/h12,14H,1,3-9H2,2H3
InChIKeyIBUYVDDAXSRBMB-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.23
Rot. Bonds5

About 3-[1-(3-hydroxypropyl)piperidin-4-yl]but-3-en-2-one

3-[1-(3-hydroxypropyl)piperidin-4-yl]but-3-en-2-one (PubChem CID 146478395) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3-[1-(3-hydroxypropyl)piperidin-4-yl]but-3-en-2-one.

Molecular Properties

Compound Name3-[1-(3-hydroxypropyl)piperidin-4-yl]but-3-en-2-one
PubChem CID146478395
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3-[1-(3-hydroxypropyl)piperidin-4-yl]but-3-en-2-one
SMILESC=C(C(C)=O)C1CCN(CCCO)CC1
InChIInChI=1S/C12H21NO2/c1-10(11(2)15)12-4-7-13(8-5-12)6-3-9-14/h12,14H,1,3-9H2,2H3
InChIKeyIBUYVDDAXSRBMB-UHFFFAOYSA-N
XLogP1.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxypropyl)-N-propylpiperidine-4-carboxamide
CID 110884748
1-[4-[1-(3-hydroxypropyl)piperidine-4-carbonyl]piperazin-1-yl]propan-1-one
CID 169228908
1-[1-(3-methylbut-3-enyl)piperidin-4-yl]ethanone
CID 114472635
1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide
CID 130917589
N-[4-(3-hydroxypropyl)piperazin-1-yl]acetamide
CID 163505577
1-butyl-N-(2-hydroxyethyl)piperidine-4-carboxamide
CID 54039617
1-hexyl-4-[(4-prop-1-en-2-ylpiperidin-1-yl)methyl]piperidine
CID 177223957
N-(3-ethoxypropyl)-1-(3-hydroxypropyl)piperidine-4-carboxamide
CID 60500354
1-dodecyl-4-(1-nitrosoethenyl)piperidine
CID 58479421
6-(4-propan-2-ylpiperidin-1-yl)hexan-1-ol
CID 103738002
6-[4-(hydroxymethyl)piperidin-1-yl]hexan-1-ol
CID 103737785
6-(4-aminopiperidin-1-yl)hexan-1-ol
CID 70276836

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-hydroxypropyl)piperidin-4-yl]but-3-en-2-one?
The IUPAC name of 3-[1-(3-hydroxypropyl)piperidin-4-yl]but-3-en-2-one (CID 146478395) is 3-[1-(3-hydroxypropyl)piperidin-4-yl]but-3-en-2-one.
What is the SMILES notation for 3-[1-(3-hydroxypropyl)piperidin-4-yl]but-3-en-2-one?
The canonical SMILES for 3-[1-(3-hydroxypropyl)piperidin-4-yl]but-3-en-2-one is C=C(C(C)=O)C1CCN(CCCO)CC1.
What is the InChIKey of 3-[1-(3-hydroxypropyl)piperidin-4-yl]but-3-en-2-one?
The InChIKey is IBUYVDDAXSRBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-10(11(2)15)12-4-7-13(8-5-12)6-3-9-14/h12,14H,1,3-9H2,2H3.
What are the key properties of 3-[1-(3-hydroxypropyl)piperidin-4-yl]but-3-en-2-one?
3-[1-(3-hydroxypropyl)piperidin-4-yl]but-3-en-2-one has a molecular weight of 211.30 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-hydroxypropyl)piperidin-4-yl]but-3-en-2-one is sourced from PubChem (CID 146478395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).