1-[1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid

C15H19N3O5 — CID 119905069

IUPAC1-[1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
SMILESCc1c(NC(=O)C(C)N2CCC(C(=O)O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O5/c1-9-12(4-3-5-13(9)18(22)23)16-14(19)10(2)17-7-6-11(8-17)15(20)21/h3-5,10-11H,6-8H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyZLSHHUWMFLIASX-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.64
Rot. Bonds5

About 1-[1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid

1-[1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 119905069) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 1-[1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID119905069
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name1-[1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
SMILESCc1c(NC(=O)C(C)N2CCC(C(=O)O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O5/c1-9-12(4-3-5-13(9)18(22)23)16-14(19)10(2)17-7-6-11(8-17)15(20)21/h3-5,10-11H,6-8H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyZLSHHUWMFLIASX-UHFFFAOYSA-N
XLogP1.64
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.64
H-Bond Donors ≤ 52
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 1-[1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]pyrrolidine-3-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

1-[1-(2-bromoanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119904097
N-(2-nitrophenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propanamide
CID 46667378
1-[1-(2,6-diethylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119904085
N-benzyl-1-[1-(2-nitroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 45351239
2-[3-(methylamino)piperidin-1-yl]-N-(2-nitrophenyl)propanamide
CID 119919331
1-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904873
1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904101
1-(1-acetylazetidin-3-yl)-3-(2-methyl-3-nitrophenyl)urea
CID 126821448
1-[1-(2,5-difluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119905072
1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119904868
N-(2-nitrophenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]propanamide
CID 46801609
1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904283

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid (CID 119905069) is 1-[1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid is Cc1c(NC(=O)C(C)N2CCC(C(=O)O)C2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZLSHHUWMFLIASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-9-12(4-3-5-13(9)18(22)23)16-14(19)10(2)17-7-6-11(8-17)15(20)21/h3-5,10-11H,6-8H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 1-[1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
1-[1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119905069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).