prop-2-enyl 1-pyrimidin-2-ylpiperidine-4-carboxylate

C13H17N3O2 — CID 86826366

IUPACprop-2-enyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESC=CCOC(=O)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C13H17N3O2/c1-2-10-18-12(17)11-4-8-16(9-5-11)13-14-6-3-7-15-13/h2-3,6-7,11H,1,4-5,8-10H2
InChIKeyKGVKJEKXSITSCQ-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.42
Rot. Bonds4

About prop-2-enyl 1-pyrimidin-2-ylpiperidine-4-carboxylate

prop-2-enyl 1-pyrimidin-2-ylpiperidine-4-carboxylate (PubChem CID 86826366) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is prop-2-enyl 1-pyrimidin-2-ylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
PubChem CID86826366
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Nameprop-2-enyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
SMILESC=CCOC(=O)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C13H17N3O2/c1-2-10-18-12(17)11-4-8-16(9-5-11)13-14-6-3-7-15-13/h2-3,6-7,11H,1,4-5,8-10H2
InChIKeyKGVKJEKXSITSCQ-UHFFFAOYSA-N
XLogP1.42
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999787
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999248
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701684
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55998172
prop-2-enyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 78832432
ethane;ethyl 1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylate
CID 143917578
(2-chloroquinolin-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701547
N'-hydroxy-1-pyrimidin-2-ylpiperidine-4-carboximidamide
CID 97357761
[(E)-3-phenylprop-2-enyl] (3S)-1-pyrimidin-2-ylpiperidine-3-carboxylate
CID 35456039
prop-2-enyl cyclododecanecarboxylate
CID 139624721
[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55998185
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999654

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The IUPAC name of prop-2-enyl 1-pyrimidin-2-ylpiperidine-4-carboxylate (CID 86826366) is prop-2-enyl 1-pyrimidin-2-ylpiperidine-4-carboxylate.
What is the SMILES notation for prop-2-enyl 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The canonical SMILES for prop-2-enyl 1-pyrimidin-2-ylpiperidine-4-carboxylate is C=CCOC(=O)C1CCN(c2ncccn2)CC1.
What is the InChIKey of prop-2-enyl 1-pyrimidin-2-ylpiperidine-4-carboxylate?
The InChIKey is KGVKJEKXSITSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-2-10-18-12(17)11-4-8-16(9-5-11)13-14-6-3-7-15-13/h2-3,6-7,11H,1,4-5,8-10H2.
What are the key properties of prop-2-enyl 1-pyrimidin-2-ylpiperidine-4-carboxylate?
prop-2-enyl 1-pyrimidin-2-ylpiperidine-4-carboxylate has a molecular weight of 247.30 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-pyrimidin-2-ylpiperidine-4-carboxylate is sourced from PubChem (CID 86826366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).