3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid

C15H19ClFNO3 — CID 63905321

IUPAC3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C15H19ClFNO3/c16-13-2-1-3-14(17)12(13)10-18-7-4-11(5-8-18)21-9-6-15(19)20/h1-3,11H,4-10H2,(H,19,20)
InChIKeyJFINEZBTKMVZEP-UHFFFAOYSA-N
MW315.77 g/mol
LogP2.93
Rot. Bonds6

About 3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid

3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid (PubChem CID 63905321) has the molecular formula C15H19ClFNO3 and a molecular weight of 315.77 g/mol. Its IUPAC name is 3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
PubChem CID63905321
Molecular FormulaC15H19ClFNO3
Molecular Weight315.77 g/mol
Exact Mass315.10
IUPAC Name3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C15H19ClFNO3/c16-13-2-1-3-14(17)12(13)10-18-7-4-11(5-8-18)21-9-6-15(19)20/h1-3,11H,4-10H2,(H,19,20)
InChIKeyJFINEZBTKMVZEP-UHFFFAOYSA-N
XLogP2.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.77
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid (CID 63905321) is 3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid is O=C(O)CCOC1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid?
The InChIKey is JFINEZBTKMVZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO3/c16-13-2-1-3-14(17)12(13)10-18-7-4-11(5-8-18)21-9-6-15(19)20/h1-3,11H,4-10H2,(H,19,20).
What are the key properties of 3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid?
3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid has a molecular weight of 315.77 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 63905321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).