3-(1,3-benzoxazol-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one

C15H16N2O3 — CID 74880499

IUPAC3-(1,3-benzoxazol-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1nc2ccccc2o1)N1CCCC(O)C1
InChIInChI=1S/C15H16N2O3/c18-11-4-3-9-17(10-11)15(19)8-7-14-16-12-5-1-2-6-13(12)20-14/h1-2,5-8,11,18H,3-4,9-10H2
InChIKeyJMQMMFPCYGEXJC-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.82
Rot. Bonds2

About 3-(1,3-benzoxazol-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one

3-(1,3-benzoxazol-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one (PubChem CID 74880499) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
PubChem CID74880499
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-(1,3-benzoxazol-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1nc2ccccc2o1)N1CCCC(O)C1
InChIInChI=1S/C15H16N2O3/c18-11-4-3-9-17(10-11)15(19)8-7-14-16-12-5-1-2-6-13(12)20-14/h1-2,5-8,11,18H,3-4,9-10H2
InChIKeyJMQMMFPCYGEXJC-UHFFFAOYSA-N
XLogP1.82
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 126766527
methyl 1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 78803554
3-(1,3-benzoxazol-2-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 103597613
(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-en-1-one
CID 33309701
(E)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one
CID 51114762
(E)-1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one
CID 34737784
(E)-3-(5-bromofuran-2-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 93040535
(E)-1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one
CID 51233474
3-(1,3-benzoxazol-2-yl)-1-(4-pyrazin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 126805749
(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 30492994
(E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 113290831
(E)-3-(4-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415694

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one (CID 74880499) is 3-(1,3-benzoxazol-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one is O=C(C=Cc1nc2ccccc2o1)N1CCCC(O)C1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one?
The InChIKey is JMQMMFPCYGEXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c18-11-4-3-9-17(10-11)15(19)8-7-14-16-12-5-1-2-6-13(12)20-14/h1-2,5-8,11,18H,3-4,9-10H2.
What are the key properties of 3-(1,3-benzoxazol-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one?
3-(1,3-benzoxazol-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one has a molecular weight of 272.30 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 74880499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).