(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid

C13H17N3O4 — CID 94397062

IUPAC(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17N3O4/c1-10(13(17)18)14-6-8-15(9-7-14)11-4-2-3-5-12(11)16(19)20/h2-5,10H,6-9H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyDNKUVUQDFWCXSU-JTQLQIEISA-N
MW279.30 g/mol
LogP1.19
Rot. Bonds4

About (2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid

(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid (PubChem CID 94397062) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid
PubChem CID94397062
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17N3O4/c1-10(13(17)18)14-6-8-15(9-7-14)11-4-2-3-5-12(11)16(19)20/h2-5,10H,6-9H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyDNKUVUQDFWCXSU-JTQLQIEISA-N
XLogP1.19
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.19
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'}

Analyze (2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic 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

(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 27206617
2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 24506735
2-[4-(2-nitrophenyl)piperazin-1-yl]propanenitrile
CID 60641587
2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide
CID 42998927
2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 43346839
(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 78973438
(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 26300667
N-(2-chloro-4-fluorophenyl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanamide
CID 55351442
2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(3-sulfamoylphenyl)propanamide
CID 24506732
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855
N-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide
CID 55698823

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid (CID 94397062) is (2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid is C[C@@H](C(=O)O)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid?
The InChIKey is DNKUVUQDFWCXSU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3O4/c1-10(13(17)18)14-6-8-15(9-7-14)11-4-2-3-5-12(11)16(19)20/h2-5,10H,6-9H2,1H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid?
(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid has a molecular weight of 279.30 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 94397062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).