1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid

C15H19N3O5 — CID 119175826

IUPAC1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O5/c19-14(17-10-4-3-7-13(17)15(20)21)8-9-16-11-5-1-2-6-12(11)18(22)23/h1-2,5-6,13,16H,3-4,7-10H2,(H,20,21)
InChIKeyXRJPXXIIIRTPCO-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.86
Rot. Bonds6

About 1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid

1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid (PubChem CID 119175826) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid
PubChem CID119175826
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O5/c19-14(17-10-4-3-7-13(17)15(20)21)8-9-16-11-5-1-2-6-12(11)18(22)23/h1-2,5-6,13,16H,3-4,7-10H2,(H,20,21)
InChIKeyXRJPXXIIIRTPCO-UHFFFAOYSA-N
XLogP1.86
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.86
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'}

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Related Compounds

(2R)-N,N-dimethyl-1-[3-(2-nitroanilino)propanoyl]pyrrolidine-2-carboxamide
CID 95312226
1-[3-(2-methylanilino)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356114
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 25333112
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 119409986
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 51328959
1-(2-nitrobenzoyl)piperidine-2-carboxylic acid
CID 16783189
2-methylidene-4-(2-nitroanilino)butanoic acid
CID 23139707
1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168214
1-[3-[(4-nitrobenzoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 119356395
1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one
CID 51337320
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-nitroanilino)propan-1-one;hydrochloride
CID 119593457
3-(2-nitroanilino)-1-[2-(piperidine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one
CID 75398909

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid (CID 119175826) is 1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)CCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid?
The InChIKey is XRJPXXIIIRTPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c19-14(17-10-4-3-7-13(17)15(20)21)8-9-16-11-5-1-2-6-12(11)18(22)23/h1-2,5-6,13,16H,3-4,7-10H2,(H,20,21).
What are the key properties of 1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid?
1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 119175826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).