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

C24H30N2O4 — CID 45073111

IUPAC2-[[(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccccc2C(=O)O)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C24H30N2O4/c1-24(2,3)30-23(29)26-14-13-25(16-19-11-7-8-12-21(19)22(27)28)20(17-26)15-18-9-5-4-6-10-18/h4-12,20H,13-17H2,1-3H3,(H,27,28)/t20-/m1/s1
InChIKeyZESWWMMLGDSDDI-HXUWFJFHSA-N
MW410.51 g/mol
LogP4.05
Rot. Bonds5

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

2-[[(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid (PubChem CID 45073111) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-[[(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
PubChem CID45073111
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name2-[[(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccccc2C(=O)O)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C24H30N2O4/c1-24(2,3)30-23(29)26-14-13-25(16-19-11-7-8-12-21(19)22(27)28)20(17-26)15-18-9-5-4-6-10-18/h4-12,20H,13-17H2,1-3H3,(H,27,28)/t20-/m1/s1
InChIKeyZESWWMMLGDSDDI-HXUWFJFHSA-N
XLogP4.05
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]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
2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072538
tert-butyl 4-benzyl-3-(3-hydroxypropyl)piperazine-1-carboxylate
CID 23247137
4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 75088591
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955
tert-butyl 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-benzylpiperazine-1-carboxylate
CID 59325149
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 118992843
2-[(3S)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073043
ditert-butyl (2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylate
CID 59325118
tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 137480477

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid (CID 45073111) is 2-[[(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid is CC(C)(C)OC(=O)N1CCN(Cc2ccccc2C(=O)O)[C@H](Cc2ccccc2)C1.
What is the InChIKey of 2-[[(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid?
The InChIKey is ZESWWMMLGDSDDI-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-24(2,3)30-23(29)26-14-13-25(16-19-11-7-8-12-21(19)22(27)28)20(17-26)15-18-9-5-4-6-10-18/h4-12,20H,13-17H2,1-3H3,(H,27,28)/t20-/m1/s1.
What are the key properties of 2-[[(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid?
2-[[(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid has a molecular weight of 410.51 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 45073111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).