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

C20H30N2O4 — CID 45072647

IUPAC2-[(2S)-2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
SMILESCCCC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccccc1C(=O)O
InChIInChI=1S/C20H30N2O4/c1-5-6-9-15-14-21(19(25)26-20(2,3)4)12-13-22(15)17-11-8-7-10-16(17)18(23)24/h7-8,10-11,15H,5-6,9,12-14H2,1-4H3,(H,23,24)/t15-/m0/s1
InChIKeyPEZAXCPQCIROCP-HNNXBMFYSA-N
MW362.47 g/mol
LogP4.00
Rot. Bonds5

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

2-[(2S)-2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid (PubChem CID 45072647) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-[(2S)-2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[(2S)-2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
PubChem CID45072647
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name2-[(2S)-2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
SMILESCCCC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccccc1C(=O)O
InChIInChI=1S/C20H30N2O4/c1-5-6-9-15-14-21(19(25)26-20(2,3)4)12-13-22(15)17-11-8-7-10-16(17)18(23)24/h7-8,10-11,15H,5-6,9,12-14H2,1-4H3,(H,23,24)/t15-/m0/s1
InChIKeyPEZAXCPQCIROCP-HNNXBMFYSA-N
XLogP4.00
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2S)-2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid with MolForge

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Related Compounds

2-[[2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 75088575
tert-butyl 4-acetyl-3-butylpiperazine-1-carboxylate
CID 171557754
3-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpiperazin-1-yl]benzoic acid
CID 45073121
tert-butyl 4-benzyl-3-(3-hydroxypropyl)piperazine-1-carboxylate
CID 23247137
2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073090
2-[[(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073111
2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072538
tert-butyl 3-butyl-4-hydroxypiperidine-1-carboxylate
CID 114452023
tert-butyl (3S)-3-carbamoyl-4-phenylpiperazine-1-carboxylate;sulfane
CID 158736085
tert-butyl (4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-3-carboxylate
CID 92981393
2-[(3S)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073043
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-[(2S)-2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid (CID 45072647) is 2-[(2S)-2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-[(2S)-2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-[(2S)-2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid is CCCC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccccc1C(=O)O.
What is the InChIKey of 2-[(2S)-2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
The InChIKey is PEZAXCPQCIROCP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-5-6-9-15-14-21(19(25)26-20(2,3)4)12-13-22(15)17-11-8-7-10-16(17)18(23)24/h7-8,10-11,15H,5-6,9,12-14H2,1-4H3,(H,23,24)/t15-/m0/s1.
What are the key properties of 2-[(2S)-2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
2-[(2S)-2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid has a molecular weight of 362.47 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 45072647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).