3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid

C17H22N2O5 — CID 90099790

IUPAC3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)O)CC1C(=O)c1ccccc1
InChIInChI=1S/C17H22N2O5/c1-17(2,3)24-16(23)19-10-9-18(15(21)22)11-13(19)14(20)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,21,22)
InChIKeySQNBBMKTNWRUAO-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.47
Rot. Bonds2

About 3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid

3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid (PubChem CID 90099790) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
PubChem CID90099790
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)O)CC1C(=O)c1ccccc1
InChIInChI=1S/C17H22N2O5/c1-17(2,3)24-16(23)19-10-9-18(15(21)22)11-13(19)14(20)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,21,22)
InChIKeySQNBBMKTNWRUAO-UHFFFAOYSA-N
XLogP2.47
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
3-(methylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 66856939
3-[methoxy(methyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099642
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
5,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carboxylic acid
CID 123363014
(2S)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95970021
tert-butyl (2S)-4-(benzenecarboximidoyl)-2-methylpiperazine-1-carboxylate
CID 58852064
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid
CID 141001092
4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-nitrophenyl)piperazine-1-carboxylic acid
CID 66711723
tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate
CID 112547167
4-O-benzyl 1-O-tert-butyl (2S)-2-(1-methylimidazole-2-carbonyl)piperazine-1,4-dicarboxylate
CID 129463343
3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 175144333

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
The IUPAC name of 3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid (CID 90099790) is 3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for 3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCN(C(=O)O)CC1C(=O)c1ccccc1.
What is the InChIKey of 3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
The InChIKey is SQNBBMKTNWRUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-17(2,3)24-16(23)19-10-9-18(15(21)22)11-13(19)14(20)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,21,22).
What are the key properties of 3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid has a molecular weight of 334.37 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 90099790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).