2-[[2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid

C21H32N2O4 — CID 75088575

IUPAC2-[[2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
SMILESCCCCC1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1C(=O)O
InChIInChI=1S/C21H32N2O4/c1-5-6-10-17-15-23(20(26)27-21(2,3)4)13-12-22(17)14-16-9-7-8-11-18(16)19(24)25/h7-9,11,17H,5-6,10,12-15H2,1-4H3,(H,24,25)
InChIKeyORGMCASVSQTZHI-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.00
Rot. Bonds6

About 2-[[2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid

2-[[2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid (PubChem CID 75088575) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[[2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
PubChem CID75088575
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name2-[[2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
SMILESCCCCC1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1C(=O)O
InChIInChI=1S/C21H32N2O4/c1-5-6-10-17-15-23(20(26)27-21(2,3)4)13-12-22(17)14-16-9-7-8-11-18(16)19(24)25/h7-9,11,17H,5-6,10,12-15H2,1-4H3,(H,24,25)
InChIKeyORGMCASVSQTZHI-UHFFFAOYSA-N
XLogP4.00
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid (CID 75088575) is 2-[[2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid is CCCCC1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid?
The InChIKey is ORGMCASVSQTZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-5-6-10-17-15-23(20(26)27-21(2,3)4)13-12-22(17)14-16-9-7-8-11-18(16)19(24)25/h7-9,11,17H,5-6,10,12-15H2,1-4H3,(H,24,25).
What are the key properties of 2-[[2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid?
2-[[2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid has a molecular weight of 376.50 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 75088575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).