1-(3-hydroxypiperidin-1-yl)-3-(3-methoxyphenyl)but-2-en-1-one

C16H21NO3 — CID 111911916

IUPAC1-(3-hydroxypiperidin-1-yl)-3-(3-methoxyphenyl)but-2-en-1-one
SMILESCOc1cccc(C(C)=CC(=O)N2CCCC(O)C2)c1
InChIInChI=1S/C16H21NO3/c1-12(13-5-3-7-15(10-13)20-2)9-16(19)17-8-4-6-14(18)11-17/h3,5,7,9-10,14,18H,4,6,8,11H2,1-2H3
InChIKeyFDTPJBDDCLPEFQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.08
Rot. Bonds3

About 1-(3-hydroxypiperidin-1-yl)-3-(3-methoxyphenyl)but-2-en-1-one

1-(3-hydroxypiperidin-1-yl)-3-(3-methoxyphenyl)but-2-en-1-one (PubChem CID 111911916) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-(3-hydroxypiperidin-1-yl)-3-(3-methoxyphenyl)but-2-en-1-one.

Molecular Properties

Compound Name1-(3-hydroxypiperidin-1-yl)-3-(3-methoxyphenyl)but-2-en-1-one
PubChem CID111911916
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-(3-hydroxypiperidin-1-yl)-3-(3-methoxyphenyl)but-2-en-1-one
SMILESCOc1cccc(C(C)=CC(=O)N2CCCC(O)C2)c1
InChIInChI=1S/C16H21NO3/c1-12(13-5-3-7-15(10-13)20-2)9-16(19)17-8-4-6-14(18)11-17/h3,5,7,9-10,14,18H,4,6,8,11H2,1-2H3
InChIKeyFDTPJBDDCLPEFQ-UHFFFAOYSA-N
XLogP2.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.08
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

(Z)-3-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]but-2-en-1-one
CID 111561537
(E)-1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)but-2-en-1-one
CID 167980851
1-[1-[3-(3-methoxyphenyl)but-2-enoyl]piperidin-4-yl]pyrrolidin-2-one
CID 71975359
2-(3-hydroxypiperidin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 56829037
3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 126789943
(3-hydroxyazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 63107497
(3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone
CID 80660380
(3R)-3-hydroxy-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 63362733
(3-methoxyphenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 740543
3-(3-fluorophenyl)-1-[3-(1-hydroxyethyl)piperidin-1-yl]but-2-en-1-one
CID 71912271
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
(E)-1-(3-hydroxypiperidin-1-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 43415765

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypiperidin-1-yl)-3-(3-methoxyphenyl)but-2-en-1-one?
The IUPAC name of 1-(3-hydroxypiperidin-1-yl)-3-(3-methoxyphenyl)but-2-en-1-one (CID 111911916) is 1-(3-hydroxypiperidin-1-yl)-3-(3-methoxyphenyl)but-2-en-1-one.
What is the SMILES notation for 1-(3-hydroxypiperidin-1-yl)-3-(3-methoxyphenyl)but-2-en-1-one?
The canonical SMILES for 1-(3-hydroxypiperidin-1-yl)-3-(3-methoxyphenyl)but-2-en-1-one is COc1cccc(C(C)=CC(=O)N2CCCC(O)C2)c1.
What is the InChIKey of 1-(3-hydroxypiperidin-1-yl)-3-(3-methoxyphenyl)but-2-en-1-one?
The InChIKey is FDTPJBDDCLPEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(13-5-3-7-15(10-13)20-2)9-16(19)17-8-4-6-14(18)11-17/h3,5,7,9-10,14,18H,4,6,8,11H2,1-2H3.
What are the key properties of 1-(3-hydroxypiperidin-1-yl)-3-(3-methoxyphenyl)but-2-en-1-one?
1-(3-hydroxypiperidin-1-yl)-3-(3-methoxyphenyl)but-2-en-1-one has a molecular weight of 275.35 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypiperidin-1-yl)-3-(3-methoxyphenyl)but-2-en-1-one is sourced from PubChem (CID 111911916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).