(2S)-1-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2-carboxylic acid

C21H24N4O4 — CID 71268439

IUPAC(2S)-1-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C(N2CCN(c3ccccc3)CC2)CCN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N4O4/c26-21(27)20-19(10-11-24(20)17-6-8-18(9-7-17)25(28)29)23-14-12-22(13-15-23)16-4-2-1-3-5-16/h1-9,19-20H,10-15H2,(H,26,27)/t19?,20-/m0/s1
InChIKeyVPRXKJNLIQPUOF-ANYOKISRSA-N
MW396.45 g/mol
LogP2.45
Rot. Bonds5

About (2S)-1-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2-carboxylic acid

(2S)-1-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2-carboxylic acid (PubChem CID 71268439) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is (2S)-1-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2-carboxylic acid
PubChem CID71268439
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name(2S)-1-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C(N2CCN(c3ccccc3)CC2)CCN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N4O4/c26-21(27)20-19(10-11-24(20)17-6-8-18(9-7-17)25(28)29)23-14-12-22(13-15-23)16-4-2-1-3-5-16/h1-9,19-20H,10-15H2,(H,26,27)/t19?,20-/m0/s1
InChIKeyVPRXKJNLIQPUOF-ANYOKISRSA-N
XLogP2.45
TPSA90.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)piperazine
CID 98109734
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-(4-methylcyclohexyl)-4-(4-nitrophenyl)piperazine
CID 2846428
(4-nitrophenyl) 4-phenylpiperazine-1-carboxylate
CID 59594481
2-benzyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid
CID 70283065
1-(2-fluorophenyl)-4-(4-nitrophenyl)piperazine
CID 3124723
1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63032721
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
1-(4-nitrophenyl)-4-[1-(2-phenylethyl)piperidin-4-yl]piperazine;hydrochloride
CID 68755234
4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 27231869
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 7921184
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2-carboxylic acid (CID 71268439) is (2S)-1-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C(N2CCN(c3ccccc3)CC2)CCN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-1-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is VPRXKJNLIQPUOF-ANYOKISRSA-N. The full InChI is InChI=1S/C21H24N4O4/c26-21(27)20-19(10-11-24(20)17-6-8-18(9-7-17)25(28)29)23-14-12-22(13-15-23)16-4-2-1-3-5-16/h1-9,19-20H,10-15H2,(H,26,27)/t19?,20-/m0/s1.
What are the key properties of (2S)-1-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2-carboxylic acid?
(2S)-1-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 396.45 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71268439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).