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

C13H20N2O4 — CID 155973119

IUPAC4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-ynoic acid
SMILESCC(C)(C)OC(=O)N1CCN(CC#CC(=O)O)CC1
InChIInChI=1S/C13H20N2O4/c1-13(2,3)19-12(18)15-9-7-14(8-10-15)6-4-5-11(16)17/h6-10H2,1-3H3,(H,16,17)
InChIKeySLGLWSTYOSBJFX-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.63
Rot. Bonds1

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

4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-ynoic acid (PubChem CID 155973119) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-ynoic acid.

Molecular Properties

Compound Name4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-ynoic acid
PubChem CID155973119
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-ynoic acid
SMILESCC(C)(C)OC(=O)N1CCN(CC#CC(=O)O)CC1
InChIInChI=1S/C13H20N2O4/c1-13(2,3)19-12(18)15-9-7-14(8-10-15)6-4-5-11(16)17/h6-10H2,1-3H3,(H,16,17)
InChIKeySLGLWSTYOSBJFX-UHFFFAOYSA-N
XLogP0.63
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-ynoic acid with MolForge

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Related Compounds

tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate
CID 67373009
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-(methylsulfanylmethyl)piperazine-1-carboxylate
CID 68549391
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate
CID 123353310
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111
tert-butyl 4-(3-hydroxy-2,2-dimethylpropyl)piperazine-1-carboxylate
CID 15718283
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-ethylpiperazine-1-carboxylate;formic acid
CID 170976729
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid
CID 134129754
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
tert-butyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 53350324

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-ynoic acid?
The IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-ynoic acid (CID 155973119) is 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-ynoic acid.
What is the SMILES notation for 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-ynoic acid?
The canonical SMILES for 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-ynoic acid is CC(C)(C)OC(=O)N1CCN(CC#CC(=O)O)CC1.
What is the InChIKey of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-ynoic acid?
The InChIKey is SLGLWSTYOSBJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-13(2,3)19-12(18)15-9-7-14(8-10-15)6-4-5-11(16)17/h6-10H2,1-3H3,(H,16,17).
What are the key properties of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-ynoic acid?
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]but-2-ynoic acid has a molecular weight of 268.31 g/mol, XLogP of 0.63, 1 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]but-2-ynoic acid is sourced from PubChem (CID 155973119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).