4-[(3S)-3-propoxypiperidin-1-yl]pyrimidine-5-carboxylic acid

C13H19N3O3 — CID 97189030

IUPAC4-[(3S)-3-propoxypiperidin-1-yl]pyrimidine-5-carboxylic acid
SMILESCCCO[C@H]1CCCN(c2ncncc2C(=O)O)C1
InChIInChI=1S/C13H19N3O3/c1-2-6-19-10-4-3-5-16(8-10)12-11(13(17)18)7-14-9-15-12/h7,9-10H,2-6,8H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyPBMXXKIMXXKHPT-JTQLQIEISA-N
MW265.31 g/mol
LogP1.57
Rot. Bonds5

About 4-[(3S)-3-propoxypiperidin-1-yl]pyrimidine-5-carboxylic acid

4-[(3S)-3-propoxypiperidin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 97189030) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-[(3S)-3-propoxypiperidin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3S)-3-propoxypiperidin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID97189030
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name4-[(3S)-3-propoxypiperidin-1-yl]pyrimidine-5-carboxylic acid
SMILESCCCO[C@H]1CCCN(c2ncncc2C(=O)O)C1
InChIInChI=1S/C13H19N3O3/c1-2-6-19-10-4-3-5-16(8-10)12-11(13(17)18)7-14-9-15-12/h7,9-10H,2-6,8H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyPBMXXKIMXXKHPT-JTQLQIEISA-N
XLogP1.57
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-propoxypiperidin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3S)-3-propoxypiperidin-1-yl]pyrimidine-5-carboxylic acid (CID 97189030) is 4-[(3S)-3-propoxypiperidin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3S)-3-propoxypiperidin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3S)-3-propoxypiperidin-1-yl]pyrimidine-5-carboxylic acid is CCCO[C@H]1CCCN(c2ncncc2C(=O)O)C1.
What is the InChIKey of 4-[(3S)-3-propoxypiperidin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is PBMXXKIMXXKHPT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O3/c1-2-6-19-10-4-3-5-16(8-10)12-11(13(17)18)7-14-9-15-12/h7,9-10H,2-6,8H2,1H3,(H,17,18)/t10-/m0/s1.
What are the key properties of 4-[(3S)-3-propoxypiperidin-1-yl]pyrimidine-5-carboxylic acid?
4-[(3S)-3-propoxypiperidin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-propoxypiperidin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 97189030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).