3-[[6-(3,3-difluoro-4-methoxycarbonylpiperidin-1-yl)-3-pyridinyl]amino]propanoic acid

C15H19F2N3O4 — CID 168881886

IUPAC3-[[6-(3,3-difluoro-4-methoxycarbonylpiperidin-1-yl)-3-pyridinyl]amino]propanoic acid
SMILESCOC(=O)C1CCN(c2ccc(NCCC(=O)O)cn2)CC1(F)F
InChIInChI=1S/C15H19F2N3O4/c1-24-14(23)11-5-7-20(9-15(11,16)17)12-3-2-10(8-19-12)18-6-4-13(21)22/h2-3,8,11,18H,4-7,9H2,1H3,(H,21,22)
InChIKeyUYEUFRHVWYMHFJ-UHFFFAOYSA-N
MW343.33 g/mol
LogP1.60
Rot. Bonds6

About 3-[[6-(3,3-difluoro-4-methoxycarbonylpiperidin-1-yl)-3-pyridinyl]amino]propanoic acid

3-[[6-(3,3-difluoro-4-methoxycarbonylpiperidin-1-yl)-3-pyridinyl]amino]propanoic acid (PubChem CID 168881886) has the molecular formula C15H19F2N3O4 and a molecular weight of 343.33 g/mol. Its IUPAC name is 3-[[6-(3,3-difluoro-4-methoxycarbonylpiperidin-1-yl)-3-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-(3,3-difluoro-4-methoxycarbonylpiperidin-1-yl)-3-pyridinyl]amino]propanoic acid
PubChem CID168881886
Molecular FormulaC15H19F2N3O4
Molecular Weight343.33 g/mol
Exact Mass343.13
IUPAC Name3-[[6-(3,3-difluoro-4-methoxycarbonylpiperidin-1-yl)-3-pyridinyl]amino]propanoic acid
SMILESCOC(=O)C1CCN(c2ccc(NCCC(=O)O)cn2)CC1(F)F
InChIInChI=1S/C15H19F2N3O4/c1-24-14(23)11-5-7-20(9-15(11,16)17)12-3-2-10(8-19-12)18-6-4-13(21)22/h2-3,8,11,18H,4-7,9H2,1H3,(H,21,22)
InChIKeyUYEUFRHVWYMHFJ-UHFFFAOYSA-N
XLogP1.60
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3,3-difluoro-4-methoxycarbonylpiperidin-1-yl)-3-pyridinyl]amino]propanoic acid?
The IUPAC name of 3-[[6-(3,3-difluoro-4-methoxycarbonylpiperidin-1-yl)-3-pyridinyl]amino]propanoic acid (CID 168881886) is 3-[[6-(3,3-difluoro-4-methoxycarbonylpiperidin-1-yl)-3-pyridinyl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-(3,3-difluoro-4-methoxycarbonylpiperidin-1-yl)-3-pyridinyl]amino]propanoic acid?
The canonical SMILES for 3-[[6-(3,3-difluoro-4-methoxycarbonylpiperidin-1-yl)-3-pyridinyl]amino]propanoic acid is COC(=O)C1CCN(c2ccc(NCCC(=O)O)cn2)CC1(F)F.
What is the InChIKey of 3-[[6-(3,3-difluoro-4-methoxycarbonylpiperidin-1-yl)-3-pyridinyl]amino]propanoic acid?
The InChIKey is UYEUFRHVWYMHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O4/c1-24-14(23)11-5-7-20(9-15(11,16)17)12-3-2-10(8-19-12)18-6-4-13(21)22/h2-3,8,11,18H,4-7,9H2,1H3,(H,21,22).
What are the key properties of 3-[[6-(3,3-difluoro-4-methoxycarbonylpiperidin-1-yl)-3-pyridinyl]amino]propanoic acid?
3-[[6-(3,3-difluoro-4-methoxycarbonylpiperidin-1-yl)-3-pyridinyl]amino]propanoic acid has a molecular weight of 343.33 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3,3-difluoro-4-methoxycarbonylpiperidin-1-yl)-3-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 168881886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).