methyl (3R)-4-(4-methyl-2-nitroanilino)-4-oxo-3-piperidin-1-ium-1-ylbutanoate

C17H24N3O5+ — CID 7310683

IUPACmethyl (3R)-4-(4-methyl-2-nitroanilino)-4-oxo-3-piperidin-1-ium-1-ylbutanoate
SMILESCOC(=O)C[C@H](C(=O)Nc1ccc(C)cc1[N+](=O)[O-])[NH+]1CCCCC1
InChIInChI=1S/C17H23N3O5/c1-12-6-7-13(14(10-12)20(23)24)18-17(22)15(11-16(21)25-2)19-8-4-3-5-9-19/h6-7,10,15H,3-5,8-9,11H2,1-2H3,(H,18,22)/p+1/t15-/m1/s1
InChIKeyAPKOOLBAOLRWBD-OAHLLOKOSA-O
MW350.40 g/mol
LogP0.84
Rot. Bonds6

About methyl (3R)-4-(4-methyl-2-nitroanilino)-4-oxo-3-piperidin-1-ium-1-ylbutanoate

methyl (3R)-4-(4-methyl-2-nitroanilino)-4-oxo-3-piperidin-1-ium-1-ylbutanoate (PubChem CID 7310683) has the molecular formula C17H24N3O5+ and a molecular weight of 350.40 g/mol. Its IUPAC name is methyl (3R)-4-(4-methyl-2-nitroanilino)-4-oxo-3-piperidin-1-ium-1-ylbutanoate.

Molecular Properties

Compound Namemethyl (3R)-4-(4-methyl-2-nitroanilino)-4-oxo-3-piperidin-1-ium-1-ylbutanoate
PubChem CID7310683
Molecular FormulaC17H24N3O5+
Molecular Weight350.40 g/mol
Exact Mass350.17
IUPAC Namemethyl (3R)-4-(4-methyl-2-nitroanilino)-4-oxo-3-piperidin-1-ium-1-ylbutanoate
SMILESCOC(=O)C[C@H](C(=O)Nc1ccc(C)cc1[N+](=O)[O-])[NH+]1CCCCC1
InChIInChI=1S/C17H23N3O5/c1-12-6-7-13(14(10-12)20(23)24)18-17(22)15(11-16(21)25-2)19-8-4-3-5-9-19/h6-7,10,15H,3-5,8-9,11H2,1-2H3,(H,18,22)/p+1/t15-/m1/s1
InChIKeyAPKOOLBAOLRWBD-OAHLLOKOSA-O
XLogP0.84
TPSA102.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.84
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

prop-2-ynyl (3S)-4-(2-nitroanilino)-4-oxo-3-pyrrolidin-1-ium-1-ylbutanoate
CID 7357078
3-(ethylamino)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide
CID 62853982
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602746
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847991
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate
CID 7717469
N-(4-methyl-2-nitrophenyl)-2-propan-2-yloxyacetamide
CID 112604437
cyclopentyl N-(4-methyl-2-nitrophenyl)carbamate
CID 4548221
2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173
2-(aminomethyl)-N-(4-methyl-2-nitrophenyl)pentanamide
CID 65225301
N-(4-methyl-2-nitrophenyl)-2-phenoxybutanamide
CID 2932932

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-(4-methyl-2-nitroanilino)-4-oxo-3-piperidin-1-ium-1-ylbutanoate?
The IUPAC name of methyl (3R)-4-(4-methyl-2-nitroanilino)-4-oxo-3-piperidin-1-ium-1-ylbutanoate (CID 7310683) is methyl (3R)-4-(4-methyl-2-nitroanilino)-4-oxo-3-piperidin-1-ium-1-ylbutanoate.
What is the SMILES notation for methyl (3R)-4-(4-methyl-2-nitroanilino)-4-oxo-3-piperidin-1-ium-1-ylbutanoate?
The canonical SMILES for methyl (3R)-4-(4-methyl-2-nitroanilino)-4-oxo-3-piperidin-1-ium-1-ylbutanoate is COC(=O)C[C@H](C(=O)Nc1ccc(C)cc1[N+](=O)[O-])[NH+]1CCCCC1.
What is the InChIKey of methyl (3R)-4-(4-methyl-2-nitroanilino)-4-oxo-3-piperidin-1-ium-1-ylbutanoate?
The InChIKey is APKOOLBAOLRWBD-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H23N3O5/c1-12-6-7-13(14(10-12)20(23)24)18-17(22)15(11-16(21)25-2)19-8-4-3-5-9-19/h6-7,10,15H,3-5,8-9,11H2,1-2H3,(H,18,22)/p+1/t15-/m1/s1.
What are the key properties of methyl (3R)-4-(4-methyl-2-nitroanilino)-4-oxo-3-piperidin-1-ium-1-ylbutanoate?
methyl (3R)-4-(4-methyl-2-nitroanilino)-4-oxo-3-piperidin-1-ium-1-ylbutanoate has a molecular weight of 350.40 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-(4-methyl-2-nitroanilino)-4-oxo-3-piperidin-1-ium-1-ylbutanoate is sourced from PubChem (CID 7310683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).