1-(5-methoxypyrimidin-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid

C14H19N3O3 — CID 86283623

IUPAC1-(5-methoxypyrimidin-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CCC1(C(=O)O)CCCN(c2ncc(OC)cn2)C1
InChIInChI=1S/C14H19N3O3/c1-3-5-14(12(18)19)6-4-7-17(10-14)13-15-8-11(20-2)9-16-13/h3,8-9H,1,4-7,10H2,2H3,(H,18,19)
InChIKeyHMFXZYCKDYXOTA-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.73
Rot. Bonds5

About 1-(5-methoxypyrimidin-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid

1-(5-methoxypyrimidin-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid (PubChem CID 86283623) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-(5-methoxypyrimidin-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-methoxypyrimidin-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid
PubChem CID86283623
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-(5-methoxypyrimidin-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CCC1(C(=O)O)CCCN(c2ncc(OC)cn2)C1
InChIInChI=1S/C14H19N3O3/c1-3-5-14(12(18)19)6-4-7-17(10-14)13-15-8-11(20-2)9-16-13/h3,8-9H,1,4-7,10H2,2H3,(H,18,19)
InChIKeyHMFXZYCKDYXOTA-UHFFFAOYSA-N
XLogP1.73
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]acetate
CID 145591926
3-Ethyl-1-pyrimidin-2-ylpiperidine-3-carboxylic acid
CID 55165698
1-{[2-(Methoxymethyl)pyrimidin-5-YL]methyl}-3-(3-methylbut-2-EN-1-YL)piperidine-3-carboxylic acid
CID 70754628
3-(Cyclopropylmethyl)-1-(5-methoxypyrimidin-2-yl)piperidine-3-carboxylic acid
CID 72913871
1-(5-Methoxypyrimidin-2-yl)cyclobutane-1-carboxylic acid
CID 84780117
1-(5-Methoxypyrimidin-2-yl)cyclopentane-1-carboxylic acid
CID 84788564
1-(5-Methoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid
CID 84798125
(3R)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
CID 97137322
(3S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
CID 97137323
1-[(5-Methoxypyrimidin-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122092502
1-[(5-Methoxypyrimidin-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122093652
1-[(5-Methoxypyrimidin-2-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103045

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxypyrimidin-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(5-methoxypyrimidin-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid (CID 86283623) is 1-(5-methoxypyrimidin-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-methoxypyrimidin-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(5-methoxypyrimidin-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid is C=CCC1(C(=O)O)CCCN(c2ncc(OC)cn2)C1.
What is the InChIKey of 1-(5-methoxypyrimidin-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The InChIKey is HMFXZYCKDYXOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-3-5-14(12(18)19)6-4-7-17(10-14)13-15-8-11(20-2)9-16-13/h3,8-9H,1,4-7,10H2,2H3,(H,18,19).
What are the key properties of 1-(5-methoxypyrimidin-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid?
1-(5-methoxypyrimidin-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxypyrimidin-2-yl)-3-prop-2-enylpiperidine-3-carboxylic acid is sourced from PubChem (CID 86283623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).