4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoic acid

C13H22N2O5 — CID 545895

IUPAC4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C13H22N2O5/c1-13(2,3)20-12(19)15-8-6-14(7-9-15)10(16)4-5-11(17)18/h4-9H2,1-3H3,(H,17,18)
InChIKeyZLNADSVMXTWJPD-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.93
Rot. Bonds3

About 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoic acid

4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 545895) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoic acid
PubChem CID545895
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C13H22N2O5/c1-13(2,3)20-12(19)15-8-6-14(7-9-15)10(16)4-5-11(17)18/h4-9H2,1-3H3,(H,17,18)
InChIKeyZLNADSVMXTWJPD-UHFFFAOYSA-N
XLogP0.93
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Methylpiperazin-1-yl)-4-oxobutanoic acid
CID 739318
4-(4-Acetylpiperazin-1-yl)-4-oxobutanoic acid
CID 851827
2-[(2R)-1,4-bis[(tert-butoxy)carbonyl]piperazin-2-yl]acetic acid
CID 29942775
4-(4-((Tert-butoxy)carbonyl)piperazin-1-yl)butanoic acid
CID 90397912
4-[4-(Ethoxycarbonyl)piperazin-1-yl]-4-oxobutanoic acid
CID 6420659
2-[(2S)-1,4-bis[(tert-butoxy)carbonyl]piperazin-2-yl]acetic acid
CID 29942769
4-{4-[(Tert-butoxy)carbonyl]piperazin-1-yl}-2,2-difluorobutanoic acid
CID 165695333
4-{4-[(Tert-butoxy)carbonyl]piperazin-1-yl}-3,3-difluorobutanoic acid
CID 165799861
4-[3-(Carboxymethyl-methyl-carbamoyl)-propionyl]-piperazine-1-carboxylic acid tert-butyl ester
CID 6420878
4-Oxo-4-(4-propan-2-ylpiperazin-1-yl)butanoic acid
CID 2050715
4-(4-sec-Butylpiperazin-1-yl)-4-oxobutanoic acid
CID 2757331
4,4'-(Piperazine-1,4-diyl)bis(4-oxobutanoic acid)
CID 10379232

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoic acid (CID 545895) is 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoic acid is CC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is ZLNADSVMXTWJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-13(2,3)20-12(19)15-8-6-14(7-9-15)10(16)4-5-11(17)18/h4-9H2,1-3H3,(H,17,18).
What are the key properties of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoic acid?
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 286.33 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 545895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).