4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butanoic acid

C13H22N2O4 — CID 60662642

IUPAC4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C13H22N2O4/c16-12(3-4-13(17)18)15-7-5-14(6-8-15)10-11-2-1-9-19-11/h11H,1-10H2,(H,17,18)
InChIKeyIRJIFFPCBRLRLD-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.17
Rot. Bonds5

About 4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butanoic acid

4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butanoic acid (PubChem CID 60662642) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butanoic acid
PubChem CID60662642
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C13H22N2O4/c16-12(3-4-13(17)18)15-7-5-14(6-8-15)10-11-2-1-9-19-11/h11H,1-10H2,(H,17,18)
InChIKeyIRJIFFPCBRLRLD-UHFFFAOYSA-N
XLogP0.17
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 62230246
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 23402911
3-oxo-3-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]propanenitrile
CID 129498331
4-amino-5-oxo-5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pentanoic acid
CID 64890084
2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 67009184
2-methoxy-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone
CID 94794263
2-(methylamino)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 54869583
N-[3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 51151985
cyclobutyl-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methanone
CID 94794131
1-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 84586067
2-[1-(oxolan-2-ylmethyl)piperidin-4-yl]acetic acid
CID 79608204
(1-aminocyclohexyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 60937349

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butanoic acid (CID 60662642) is 4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butanoic acid is O=C(O)CCC(=O)N1CCN(CC2CCCO2)CC1.
What is the InChIKey of 4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butanoic acid?
The InChIKey is IRJIFFPCBRLRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c16-12(3-4-13(17)18)15-7-5-14(6-8-15)10-11-2-1-9-19-11/h11H,1-10H2,(H,17,18).
What are the key properties of 4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butanoic acid?
4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butanoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butanoic acid is sourced from PubChem (CID 60662642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).