1-(5-fluoropyrimidin-2-yl)-3-propylpiperidine-3-carboxylic acid

C13H18FN3O2 — CID 104605916

IUPAC1-(5-fluoropyrimidin-2-yl)-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(c2ncc(F)cn2)C1
InChIInChI=1S/C13H18FN3O2/c1-2-4-13(11(18)19)5-3-6-17(9-13)12-15-7-10(14)8-16-12/h7-8H,2-6,9H2,1H3,(H,18,19)
InChIKeyXAINSWHZIDTMCA-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.09
Rot. Bonds4

About 1-(5-fluoropyrimidin-2-yl)-3-propylpiperidine-3-carboxylic acid

1-(5-fluoropyrimidin-2-yl)-3-propylpiperidine-3-carboxylic acid (PubChem CID 104605916) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 1-(5-fluoropyrimidin-2-yl)-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-fluoropyrimidin-2-yl)-3-propylpiperidine-3-carboxylic acid
PubChem CID104605916
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name1-(5-fluoropyrimidin-2-yl)-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(c2ncc(F)cn2)C1
InChIInChI=1S/C13H18FN3O2/c1-2-4-13(11(18)19)5-3-6-17(9-13)12-15-7-10(14)8-16-12/h7-8H,2-6,9H2,1H3,(H,18,19)
InChIKeyXAINSWHZIDTMCA-UHFFFAOYSA-N
XLogP2.09
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoropyrimidin-2-yl)-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(5-fluoropyrimidin-2-yl)-3-propylpiperidine-3-carboxylic acid (CID 104605916) is 1-(5-fluoropyrimidin-2-yl)-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-fluoropyrimidin-2-yl)-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(5-fluoropyrimidin-2-yl)-3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(c2ncc(F)cn2)C1.
What is the InChIKey of 1-(5-fluoropyrimidin-2-yl)-3-propylpiperidine-3-carboxylic acid?
The InChIKey is XAINSWHZIDTMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-2-4-13(11(18)19)5-3-6-17(9-13)12-15-7-10(14)8-16-12/h7-8H,2-6,9H2,1H3,(H,18,19).
What are the key properties of 1-(5-fluoropyrimidin-2-yl)-3-propylpiperidine-3-carboxylic acid?
1-(5-fluoropyrimidin-2-yl)-3-propylpiperidine-3-carboxylic acid has a molecular weight of 267.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoropyrimidin-2-yl)-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 104605916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).