5-methyl-1-[2-(2-nitroanilino)acetyl]piperidine-3-carboxylic acid

C15H19N3O5 — CID 122118577

IUPAC5-methyl-1-[2-(2-nitroanilino)acetyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)CNc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H19N3O5/c1-10-6-11(15(20)21)9-17(8-10)14(19)7-16-12-4-2-3-5-13(12)18(22)23/h2-5,10-11,16H,6-9H2,1H3,(H,20,21)
InChIKeyPAJPBOHEAWMLJF-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.58
Rot. Bonds5

About 5-methyl-1-[2-(2-nitroanilino)acetyl]piperidine-3-carboxylic acid

5-methyl-1-[2-(2-nitroanilino)acetyl]piperidine-3-carboxylic acid (PubChem CID 122118577) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 5-methyl-1-[2-(2-nitroanilino)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[2-(2-nitroanilino)acetyl]piperidine-3-carboxylic acid
PubChem CID122118577
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name5-methyl-1-[2-(2-nitroanilino)acetyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)CNc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H19N3O5/c1-10-6-11(15(20)21)9-17(8-10)14(19)7-16-12-4-2-3-5-13(12)18(22)23/h2-5,10-11,16H,6-9H2,1H3,(H,20,21)
InChIKeyPAJPBOHEAWMLJF-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
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

5-methyl-1-[2-(N-methyl-2-nitroanilino)acetyl]piperidine-3-carboxylic acid
CID 122118063
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2-nitroanilino)ethanone
CID 110026599
1-(4-aminopiperidin-1-yl)-2-(2-nitroanilino)ethanone
CID 119375489
5-methyl-1-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]piperidine-3-carboxylic acid
CID 122117427
1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117139
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2-nitroanilino)ethanone
CID 119624128
(3aS,6aR)-2-[2-(2-nitroanilino)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683809
N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-nitroanilino)propanamide
CID 46442916
5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid
CID 122105895
1-[2-(2-chlorophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119308
1-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122118629
5-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122101780

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-(2-nitroanilino)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[2-(2-nitroanilino)acetyl]piperidine-3-carboxylic acid (CID 122118577) is 5-methyl-1-[2-(2-nitroanilino)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[2-(2-nitroanilino)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[2-(2-nitroanilino)acetyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)CNc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of 5-methyl-1-[2-(2-nitroanilino)acetyl]piperidine-3-carboxylic acid?
The InChIKey is PAJPBOHEAWMLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-10-6-11(15(20)21)9-17(8-10)14(19)7-16-12-4-2-3-5-13(12)18(22)23/h2-5,10-11,16H,6-9H2,1H3,(H,20,21).
What are the key properties of 5-methyl-1-[2-(2-nitroanilino)acetyl]piperidine-3-carboxylic acid?
5-methyl-1-[2-(2-nitroanilino)acetyl]piperidine-3-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-(2-nitroanilino)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122118577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).