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

C16H21N3O5 — CID 122118063

IUPAC5-methyl-1-[2-(N-methyl-2-nitroanilino)acetyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)CN(C)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H21N3O5/c1-11-7-12(16(21)22)9-18(8-11)15(20)10-17(2)13-5-3-4-6-14(13)19(23)24/h3-6,11-12H,7-10H2,1-2H3,(H,21,22)
InChIKeyOTCIFECZXDWFPZ-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.60
Rot. Bonds5

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

5-methyl-1-[2-(N-methyl-2-nitroanilino)acetyl]piperidine-3-carboxylic acid (PubChem CID 122118063) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 5-methyl-1-[2-(N-methyl-2-nitroanilino)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[2-(N-methyl-2-nitroanilino)acetyl]piperidine-3-carboxylic acid
PubChem CID122118063
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name5-methyl-1-[2-(N-methyl-2-nitroanilino)acetyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)CN(C)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H21N3O5/c1-11-7-12(16(21)22)9-18(8-11)15(20)10-17(2)13-5-3-4-6-14(13)19(23)24/h3-6,11-12H,7-10H2,1-2H3,(H,21,22)
InChIKeyOTCIFECZXDWFPZ-UHFFFAOYSA-N
XLogP1.60
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.60
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'}

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Related Compounds

5-methyl-1-[2-(2-nitroanilino)acetyl]piperidine-3-carboxylic acid
CID 122118577
1-[2-(N-methyl-2-nitroanilino)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168487
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride
CID 119637181
1-[2-(aminomethyl)piperidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride
CID 119467944
1-[2-[acetyl(2-phenylethyl)amino]acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117056
1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117139
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride
CID 119632762
5-methyl-1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]piperidine-3-carboxylic acid
CID 122118795
5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid
CID 122105895
5-methyl-1-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]piperidine-3-carboxylic acid
CID 122117427
1-[2-(N,2-dimethylanilino)acetyl]piperidine-4-carboxylic acid
CID 62657444
1-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122118629

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-(N-methyl-2-nitroanilino)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[2-(N-methyl-2-nitroanilino)acetyl]piperidine-3-carboxylic acid (CID 122118063) is 5-methyl-1-[2-(N-methyl-2-nitroanilino)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[2-(N-methyl-2-nitroanilino)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[2-(N-methyl-2-nitroanilino)acetyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)CN(C)c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of 5-methyl-1-[2-(N-methyl-2-nitroanilino)acetyl]piperidine-3-carboxylic acid?
The InChIKey is OTCIFECZXDWFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-11-7-12(16(21)22)9-18(8-11)15(20)10-17(2)13-5-3-4-6-14(13)19(23)24/h3-6,11-12H,7-10H2,1-2H3,(H,21,22).
What are the key properties of 5-methyl-1-[2-(N-methyl-2-nitroanilino)acetyl]piperidine-3-carboxylic acid?
5-methyl-1-[2-(N-methyl-2-nitroanilino)acetyl]piperidine-3-carboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-(N-methyl-2-nitroanilino)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122118063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).