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

C13H24N2O4 — CID 82667418

IUPAC4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butanoic acid
SMILESCC(C)(C)OC(=O)N1CCNC(CCCC(=O)O)C1
InChIInChI=1S/C13H24N2O4/c1-13(2,3)19-12(18)15-8-7-14-10(9-15)5-4-6-11(16)17/h10,14H,4-9H2,1-3H3,(H,16,17)
InChIKeyMDNHCGMRMVQJGA-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.45
Rot. Bonds4

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

4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butanoic acid (PubChem CID 82667418) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butanoic acid
PubChem CID82667418
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butanoic acid
SMILESCC(C)(C)OC(=O)N1CCNC(CCCC(=O)O)C1
InChIInChI=1S/C13H24N2O4/c1-13(2,3)19-12(18)15-8-7-14-10(9-15)5-4-6-11(16)17/h10,14H,4-9H2,1-3H3,(H,16,17)
InChIKeyMDNHCGMRMVQJGA-UHFFFAOYSA-N
XLogP1.45
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate
CID 53407692
tert-butyl 3-butyl-1,4-diazepane-1-carboxylate
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tert-butyl 3-(2-methylprop-2-enyl)piperazine-1-carboxylate
CID 176939396
tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072245
tert-butyl (3R)-3-(cyanomethyl)piperazine-1-carboxylate
CID 96603936
tert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperazine-1-carboxylate
CID 139034686
tert-butyl 3-methylpiperazine-1-carboxylate;hydrochloride
CID 24820292
tert-butyl 3-tert-butylpiperazine-1-carboxylate;hydrochloride
CID 57355298
tert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
CID 159911213
tert-butyl (3R)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
CID 159911212
tert-butyl (3R)-3-ethenylpiperazine-1-carboxylate;ethane;molecular hydrogen
CID 176939375
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butanoic acid?
The IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butanoic acid (CID 82667418) is 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butanoic acid.
What is the SMILES notation for 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butanoic acid?
The canonical SMILES for 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butanoic acid is CC(C)(C)OC(=O)N1CCNC(CCCC(=O)O)C1.
What is the InChIKey of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butanoic acid?
The InChIKey is MDNHCGMRMVQJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-13(2,3)19-12(18)15-8-7-14-10(9-15)5-4-6-11(16)17/h10,14H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butanoic acid?
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 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-2-yl]butanoic acid is sourced from PubChem (CID 82667418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).