3-methyl-1-[1-(2-nitrophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

C15H19N3O5 — CID 122009052

IUPAC3-methyl-1-[1-(2-nitrophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)N1CCC(C)(C(=O)O)C1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O5/c1-10(11-5-3-4-6-12(11)18(22)23)16-14(21)17-8-7-15(2,9-17)13(19)20/h3-6,10H,7-9H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyGCJFVOQKLQGOJC-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.16
Rot. Bonds4

About 3-methyl-1-[1-(2-nitrophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[1-(2-nitrophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122009052) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 3-methyl-1-[1-(2-nitrophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[1-(2-nitrophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122009052
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name3-methyl-1-[1-(2-nitrophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)N1CCC(C)(C(=O)O)C1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O5/c1-10(11-5-3-4-6-12(11)18(22)23)16-14(21)17-8-7-15(2,9-17)13(19)20/h3-6,10H,7-9H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyGCJFVOQKLQGOJC-UHFFFAOYSA-N
XLogP2.16
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-(2-nitrophenyl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 122009042
1-[1-(2,5-dimethylfuran-3-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147875
3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145879
1-[1-(3,5-difluoro-4-pyridinyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122014156
3-methyl-1-[(2,2,2-trifluoro-1-naphthalen-1-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122090353
1-[[cyclopentyl-(2-fluorophenyl)methyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122005991
1-(but-3-yn-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 114418629
1-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122017263
2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 115663609
3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 107642319
3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63142915
1-[(5-methoxycarbonyl-2-methyl-3-nitrophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091465

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-(2-nitrophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[1-(2-nitrophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122009052) is 3-methyl-1-[1-(2-nitrophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[1-(2-nitrophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[1-(2-nitrophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is CC(NC(=O)N1CCC(C)(C(=O)O)C1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-1-[1-(2-nitrophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GCJFVOQKLQGOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-10(11-5-3-4-6-12(11)18(22)23)16-14(21)17-8-7-15(2,9-17)13(19)20/h3-6,10H,7-9H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 3-methyl-1-[1-(2-nitrophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[1-(2-nitrophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[1-(2-nitrophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122009052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).