4-(3-tert-butylphenyl)-1-(2-nitrophenyl)piperazine-2-carboxylic acid

C21H25N3O4 — CID 171061937

IUPAC4-(3-tert-butylphenyl)-1-(2-nitrophenyl)piperazine-2-carboxylic acid
SMILESCC(C)(C)c1cccc(N2CCN(c3ccccc3[N+](=O)[O-])C(C(=O)O)C2)c1
InChIInChI=1S/C21H25N3O4/c1-21(2,3)15-7-6-8-16(13-15)22-11-12-23(19(14-22)20(25)26)17-9-4-5-10-18(17)24(27)28/h4-10,13,19H,11-12,14H2,1-3H3,(H,25,26)
InChIKeyREKPDFWWBJKDQK-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.67
Rot. Bonds4

About 4-(3-tert-butylphenyl)-1-(2-nitrophenyl)piperazine-2-carboxylic acid

4-(3-tert-butylphenyl)-1-(2-nitrophenyl)piperazine-2-carboxylic acid (PubChem CID 171061937) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-(3-tert-butylphenyl)-1-(2-nitrophenyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-tert-butylphenyl)-1-(2-nitrophenyl)piperazine-2-carboxylic acid
PubChem CID171061937
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name4-(3-tert-butylphenyl)-1-(2-nitrophenyl)piperazine-2-carboxylic acid
SMILESCC(C)(C)c1cccc(N2CCN(c3ccccc3[N+](=O)[O-])C(C(=O)O)C2)c1
InChIInChI=1S/C21H25N3O4/c1-21(2,3)15-7-6-8-16(13-15)22-11-12-23(19(14-22)20(25)26)17-9-4-5-10-18(17)24(27)28/h4-10,13,19H,11-12,14H2,1-3H3,(H,25,26)
InChIKeyREKPDFWWBJKDQK-UHFFFAOYSA-N
XLogP3.67
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11001000
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55437125
(2S)-4-(2-formyl-3-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86810573
1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-2-carboxylic acid
CID 122058826
1-(2-fluoro-6-nitrophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 171061956
1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine
CID 165348222
(2S)-4-(4-formyl-2-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86810602
1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113315902
1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113333845
1-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 19624574
(8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42803607
1-(2,4-dinitrophenyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 169178183

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylphenyl)-1-(2-nitrophenyl)piperazine-2-carboxylic acid?
The IUPAC name of 4-(3-tert-butylphenyl)-1-(2-nitrophenyl)piperazine-2-carboxylic acid (CID 171061937) is 4-(3-tert-butylphenyl)-1-(2-nitrophenyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 4-(3-tert-butylphenyl)-1-(2-nitrophenyl)piperazine-2-carboxylic acid?
The canonical SMILES for 4-(3-tert-butylphenyl)-1-(2-nitrophenyl)piperazine-2-carboxylic acid is CC(C)(C)c1cccc(N2CCN(c3ccccc3[N+](=O)[O-])C(C(=O)O)C2)c1.
What is the InChIKey of 4-(3-tert-butylphenyl)-1-(2-nitrophenyl)piperazine-2-carboxylic acid?
The InChIKey is REKPDFWWBJKDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-21(2,3)15-7-6-8-16(13-15)22-11-12-23(19(14-22)20(25)26)17-9-4-5-10-18(17)24(27)28/h4-10,13,19H,11-12,14H2,1-3H3,(H,25,26).
What are the key properties of 4-(3-tert-butylphenyl)-1-(2-nitrophenyl)piperazine-2-carboxylic acid?
4-(3-tert-butylphenyl)-1-(2-nitrophenyl)piperazine-2-carboxylic acid has a molecular weight of 383.45 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylphenyl)-1-(2-nitrophenyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 171061937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).