3-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid

C15H17FN4O3 — CID 122019322

IUPAC3-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid
SMILESN#Cc1c(F)cccc1N1CCN(C(=O)NCCC(=O)O)CC1
InChIInChI=1S/C15H17FN4O3/c16-12-2-1-3-13(11(12)10-17)19-6-8-20(9-7-19)15(23)18-5-4-14(21)22/h1-3H,4-9H2,(H,18,23)(H,21,22)
InChIKeyIFSCNQORXPQHKB-UHFFFAOYSA-N
MW320.32 g/mol
LogP1.00
Rot. Bonds4

About 3-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid

3-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid (PubChem CID 122019322) has the molecular formula C15H17FN4O3 and a molecular weight of 320.32 g/mol. Its IUPAC name is 3-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid
PubChem CID122019322
Molecular FormulaC15H17FN4O3
Molecular Weight320.32 g/mol
Exact Mass320.13
IUPAC Name3-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid
SMILESN#Cc1c(F)cccc1N1CCN(C(=O)NCCC(=O)O)CC1
InChIInChI=1S/C15H17FN4O3/c16-12-2-1-3-13(11(12)10-17)19-6-8-20(9-7-19)15(23)18-5-4-14(21)22/h1-3H,4-9H2,(H,18,23)(H,21,22)
InChIKeyIFSCNQORXPQHKB-UHFFFAOYSA-N
XLogP1.00
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid (CID 122019322) is 3-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid is N#Cc1c(F)cccc1N1CCN(C(=O)NCCC(=O)O)CC1.
What is the InChIKey of 3-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid?
The InChIKey is IFSCNQORXPQHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O3/c16-12-2-1-3-13(11(12)10-17)19-6-8-20(9-7-19)15(23)18-5-4-14(21)22/h1-3H,4-9H2,(H,18,23)(H,21,22).
What are the key properties of 3-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid?
3-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid has a molecular weight of 320.32 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 122019322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).