[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1,2-oxazol-3-yl)methanone

C13H18N2O3 — CID 72908400

IUPAC[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1,2-oxazol-3-yl)methanone
SMILESC=CCC1(CO)CCCN(C(=O)c2ccon2)C1
InChIInChI=1S/C13H18N2O3/c1-2-5-13(10-16)6-3-7-15(9-13)12(17)11-4-8-18-14-11/h2,4,8,16H,1,3,5-7,9-10H2
InChIKeyBHFVURRXVUCWHP-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.47
Rot. Bonds4

About [3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1,2-oxazol-3-yl)methanone

[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1,2-oxazol-3-yl)methanone (PubChem CID 72908400) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is [3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1,2-oxazol-3-yl)methanone
PubChem CID72908400
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1,2-oxazol-3-yl)methanone
SMILESC=CCC1(CO)CCCN(C(=O)c2ccon2)C1
InChIInChI=1S/C13H18N2O3/c1-2-5-13(10-16)6-3-7-15(9-13)12(17)11-4-8-18-14-11/h2,4,8,16H,1,3,5-7,9-10H2
InChIKeyBHFVURRXVUCWHP-UHFFFAOYSA-N
XLogP1.47
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 97139764
[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 97151644
(5-chloro-3-pyridinyl)-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone
CID 97152590
[5-[(dimethylamino)methyl]furan-2-yl]-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone
CID 72870589
(3-chloro-4-fluorophenyl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone
CID 72905035
benzene;1,2-oxazol-3-yl(pyrrolidin-1-yl)methanone
CID 167484647
6-[3-(hydroxymethyl)-3-prop-2-enylpiperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 72858085
1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 97110752
[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1-morpholin-4-ylcyclohexyl)methanone
CID 72876696
1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 97112903
2-ethyl-1-(1,2-oxazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 83075548
1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-4-pyrrolidin-1-ylbutan-1-one
CID 97150902

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1,2-oxazol-3-yl)methanone?
The IUPAC name of [3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1,2-oxazol-3-yl)methanone (CID 72908400) is [3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1,2-oxazol-3-yl)methanone?
The canonical SMILES for [3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1,2-oxazol-3-yl)methanone is C=CCC1(CO)CCCN(C(=O)c2ccon2)C1.
What is the InChIKey of [3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1,2-oxazol-3-yl)methanone?
The InChIKey is BHFVURRXVUCWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-5-13(10-16)6-3-7-15(9-13)12(17)11-4-8-18-14-11/h2,4,8,16H,1,3,5-7,9-10H2.
What are the key properties of [3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1,2-oxazol-3-yl)methanone?
[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1,2-oxazol-3-yl)methanone has a molecular weight of 250.30 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 72908400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).