4-[2-[4-(1-fluorobutoxycarbonylamino)piperazin-1-yl]ethoxy]-4-oxobutanoic acid

C15H26FN3O6 — CID 69121756

IUPAC4-[2-[4-(1-fluorobutoxycarbonylamino)piperazin-1-yl]ethoxy]-4-oxobutanoic acid
SMILESCCCC(F)OC(=O)NN1CCN(CCOC(=O)CCC(=O)O)CC1
InChIInChI=1S/C15H26FN3O6/c1-2-3-12(16)25-15(23)17-19-8-6-18(7-9-19)10-11-24-14(22)5-4-13(20)21/h12H,2-11H2,1H3,(H,17,23)(H,20,21)
InChIKeyJANZZYFTIIDXMV-UHFFFAOYSA-N
MW363.39 g/mol
LogP0.75
Rot. Bonds10

About 4-[2-[4-(1-fluorobutoxycarbonylamino)piperazin-1-yl]ethoxy]-4-oxobutanoic acid

4-[2-[4-(1-fluorobutoxycarbonylamino)piperazin-1-yl]ethoxy]-4-oxobutanoic acid (PubChem CID 69121756) has the molecular formula C15H26FN3O6 and a molecular weight of 363.39 g/mol. Its IUPAC name is 4-[2-[4-(1-fluorobutoxycarbonylamino)piperazin-1-yl]ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[4-(1-fluorobutoxycarbonylamino)piperazin-1-yl]ethoxy]-4-oxobutanoic acid
PubChem CID69121756
Molecular FormulaC15H26FN3O6
Molecular Weight363.39 g/mol
Exact Mass363.18
IUPAC Name4-[2-[4-(1-fluorobutoxycarbonylamino)piperazin-1-yl]ethoxy]-4-oxobutanoic acid
SMILESCCCC(F)OC(=O)NN1CCN(CCOC(=O)CCC(=O)O)CC1
InChIInChI=1S/C15H26FN3O6/c1-2-3-12(16)25-15(23)17-19-8-6-18(7-9-19)10-11-24-14(22)5-4-13(20)21/h12H,2-11H2,1H3,(H,17,23)(H,20,21)
InChIKeyJANZZYFTIIDXMV-UHFFFAOYSA-N
XLogP0.75
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1-fluorobutoxycarbonylamino)piperazin-1-yl]ethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[4-(1-fluorobutoxycarbonylamino)piperazin-1-yl]ethoxy]-4-oxobutanoic acid (CID 69121756) is 4-[2-[4-(1-fluorobutoxycarbonylamino)piperazin-1-yl]ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[4-(1-fluorobutoxycarbonylamino)piperazin-1-yl]ethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[4-(1-fluorobutoxycarbonylamino)piperazin-1-yl]ethoxy]-4-oxobutanoic acid is CCCC(F)OC(=O)NN1CCN(CCOC(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-[2-[4-(1-fluorobutoxycarbonylamino)piperazin-1-yl]ethoxy]-4-oxobutanoic acid?
The InChIKey is JANZZYFTIIDXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26FN3O6/c1-2-3-12(16)25-15(23)17-19-8-6-18(7-9-19)10-11-24-14(22)5-4-13(20)21/h12H,2-11H2,1H3,(H,17,23)(H,20,21).
What are the key properties of 4-[2-[4-(1-fluorobutoxycarbonylamino)piperazin-1-yl]ethoxy]-4-oxobutanoic acid?
4-[2-[4-(1-fluorobutoxycarbonylamino)piperazin-1-yl]ethoxy]-4-oxobutanoic acid has a molecular weight of 363.39 g/mol, XLogP of 0.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(1-fluorobutoxycarbonylamino)piperazin-1-yl]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 69121756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).