3-[2-[4-(5-fluorooxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoic acid

C14H19FN4O5 — CID 153358380

IUPAC3-[2-[4-(5-fluorooxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoic acid
SMILESO=C(O)CCOCCN1CCN(c2ncc(C(=O)OF)cn2)CC1
InChIInChI=1S/C14H19FN4O5/c15-24-13(22)11-9-16-14(17-10-11)19-4-2-18(3-5-19)6-8-23-7-1-12(20)21/h9-10H,1-8H2,(H,20,21)
InChIKeyFQAZSFVVOGSQAQ-UHFFFAOYSA-N
MW342.33 g/mol
LogP0.13
Rot. Bonds8

About 3-[2-[4-(5-fluorooxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoic acid

3-[2-[4-(5-fluorooxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoic acid (PubChem CID 153358380) has the molecular formula C14H19FN4O5 and a molecular weight of 342.33 g/mol. Its IUPAC name is 3-[2-[4-(5-fluorooxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-(5-fluorooxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoic acid
PubChem CID153358380
Molecular FormulaC14H19FN4O5
Molecular Weight342.33 g/mol
Exact Mass342.13
IUPAC Name3-[2-[4-(5-fluorooxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoic acid
SMILESO=C(O)CCOCCN1CCN(c2ncc(C(=O)OF)cn2)CC1
InChIInChI=1S/C14H19FN4O5/c15-24-13(22)11-9-16-14(17-10-11)19-4-2-18(3-5-19)6-8-23-7-1-12(20)21/h9-10H,1-8H2,(H,20,21)
InChIKeyFQAZSFVVOGSQAQ-UHFFFAOYSA-N
XLogP0.13
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(5-fluorooxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[4-(5-fluorooxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoic acid (CID 153358380) is 3-[2-[4-(5-fluorooxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[4-(5-fluorooxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[4-(5-fluorooxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoic acid is O=C(O)CCOCCN1CCN(c2ncc(C(=O)OF)cn2)CC1.
What is the InChIKey of 3-[2-[4-(5-fluorooxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoic acid?
The InChIKey is FQAZSFVVOGSQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O5/c15-24-13(22)11-9-16-14(17-10-11)19-4-2-18(3-5-19)6-8-23-7-1-12(20)21/h9-10H,1-8H2,(H,20,21).
What are the key properties of 3-[2-[4-(5-fluorooxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoic acid?
3-[2-[4-(5-fluorooxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoic acid has a molecular weight of 342.33 g/mol, XLogP of 0.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(5-fluorooxycarbonylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanoic acid is sourced from PubChem (CID 153358380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).