2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid

C12H15ClFN3O3 — CID 175006821

IUPAC2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid
SMILESCC(OC1CCN(c2ncnc(Cl)c2F)CC1)C(=O)O
InChIInChI=1S/C12H15ClFN3O3/c1-7(12(18)19)20-8-2-4-17(5-3-8)11-9(14)10(13)15-6-16-11/h6-8H,2-5H2,1H3,(H,18,19)
InChIKeyXSMSIRMHNNRXPZ-UHFFFAOYSA-N
MW303.72 g/mol
LogP1.73
Rot. Bonds4

About 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid

2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid (PubChem CID 175006821) has the molecular formula C12H15ClFN3O3 and a molecular weight of 303.72 g/mol. Its IUPAC name is 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid
PubChem CID175006821
Molecular FormulaC12H15ClFN3O3
Molecular Weight303.72 g/mol
Exact Mass303.08
IUPAC Name2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid
SMILESCC(OC1CCN(c2ncnc(Cl)c2F)CC1)C(=O)O
InChIInChI=1S/C12H15ClFN3O3/c1-7(12(18)19)20-8-2-4-17(5-3-8)11-9(14)10(13)15-6-16-11/h6-8H,2-5H2,1H3,(H,18,19)
InChIKeyXSMSIRMHNNRXPZ-UHFFFAOYSA-N
XLogP1.73
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid (CID 175006821) is 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid is CC(OC1CCN(c2ncnc(Cl)c2F)CC1)C(=O)O.
What is the InChIKey of 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid?
The InChIKey is XSMSIRMHNNRXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O3/c1-7(12(18)19)20-8-2-4-17(5-3-8)11-9(14)10(13)15-6-16-11/h6-8H,2-5H2,1H3,(H,18,19).
What are the key properties of 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid?
2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid has a molecular weight of 303.72 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 175006821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).