(2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]propanoic acid

C13H19FN4O4 — CID 56774513

IUPAC(2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]propanoic acid
SMILESCN1CCC(N[C@@H](Cn2cc(F)c(=O)[nH]c2=O)C(=O)O)CC1
InChIInChI=1S/C13H19FN4O4/c1-17-4-2-8(3-5-17)15-10(12(20)21)7-18-6-9(14)11(19)16-13(18)22/h6,8,10,15H,2-5,7H2,1H3,(H,20,21)(H,16,19,22)/t10-/m0/s1
InChIKeyRFSSTJWQYVIORK-JTQLQIEISA-N
MW314.32 g/mol
LogP-1.19
Rot. Bonds5

About (2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]propanoic acid

(2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]propanoic acid (PubChem CID 56774513) has the molecular formula C13H19FN4O4 and a molecular weight of 314.32 g/mol. Its IUPAC name is (2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]propanoic acid
PubChem CID56774513
Molecular FormulaC13H19FN4O4
Molecular Weight314.32 g/mol
Exact Mass314.14
IUPAC Name(2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]propanoic acid
SMILESCN1CCC(N[C@@H](Cn2cc(F)c(=O)[nH]c2=O)C(=O)O)CC1
InChIInChI=1S/C13H19FN4O4/c1-17-4-2-8(3-5-17)15-10(12(20)21)7-18-6-9(14)11(19)16-13(18)22/h6,8,10,15H,2-5,7H2,1H3,(H,20,21)(H,16,19,22)/t10-/m0/s1
InChIKeyRFSSTJWQYVIORK-JTQLQIEISA-N
XLogP-1.19
TPSA107.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]propanoic acid?
The IUPAC name of (2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]propanoic acid (CID 56774513) is (2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]propanoic acid is CN1CCC(N[C@@H](Cn2cc(F)c(=O)[nH]c2=O)C(=O)O)CC1.
What is the InChIKey of (2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]propanoic acid?
The InChIKey is RFSSTJWQYVIORK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19FN4O4/c1-17-4-2-8(3-5-17)15-10(12(20)21)7-18-6-9(14)11(19)16-13(18)22/h6,8,10,15H,2-5,7H2,1H3,(H,20,21)(H,16,19,22)/t10-/m0/s1.
What are the key properties of (2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]propanoic acid?
(2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]propanoic acid has a molecular weight of 314.32 g/mol, XLogP of -1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 56774513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).