3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid

C12H20N2O4 — CID 62230246

IUPAC3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CC(=O)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C12H20N2O4/c15-11(8-12(16)17)14-5-3-13(4-6-14)9-10-2-1-7-18-10/h10H,1-9H2,(H,16,17)
InChIKeyXLVARHUCVHLZSR-UHFFFAOYSA-N
MW256.30 g/mol
LogP-0.22
Rot. Bonds4

About 3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid

3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid (PubChem CID 62230246) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid
PubChem CID62230246
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CC(=O)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C12H20N2O4/c15-11(8-12(16)17)14-5-3-13(4-6-14)9-10-2-1-7-18-10/h10H,1-9H2,(H,16,17)
InChIKeyXLVARHUCVHLZSR-UHFFFAOYSA-N
XLogP-0.22
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-oxo-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butanoic acid
CID 60662642
2-(methylamino)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 54869583
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
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-(cyclopropylmethylamino)-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 60963080
cyclobutyl-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methanone
CID 94794131
N-[3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 51151985
2-amino-N-[2-oxo-2-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethyl]acetamide
CID 60963316
2-[1-(oxolan-2-ylmethyl)piperidin-4-yl]acetic acid
CID 79608204
N-butan-2-yl-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113104298

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid (CID 62230246) is 3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid is O=C(O)CC(=O)N1CCN(CC2CCCO2)CC1.
What is the InChIKey of 3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid?
The InChIKey is XLVARHUCVHLZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c15-11(8-12(16)17)14-5-3-13(4-6-14)9-10-2-1-7-18-10/h10H,1-9H2,(H,16,17).
What are the key properties of 3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid?
3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid has a molecular weight of 256.30 g/mol, XLogP of -0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62230246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).