methyl 6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate

C12H15N3O5 — CID 103356433

IUPACmethyl 6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(N2CCC(C)(O)C2)n1
InChIInChI=1S/C12H15N3O5/c1-12(17)5-6-14(7-12)10-9(15(18)19)4-3-8(13-10)11(16)20-2/h3-4,17H,5-7H2,1-2H3
InChIKeyUINMBBKSLUGOJT-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.74
Rot. Bonds3

About methyl 6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate

methyl 6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate (PubChem CID 103356433) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is methyl 6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
PubChem CID103356433
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Namemethyl 6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(N2CCC(C)(O)C2)n1
InChIInChI=1S/C12H15N3O5/c1-12(17)5-6-14(7-12)10-9(15(18)19)4-3-8(13-10)11(16)20-2/h3-4,17H,5-7H2,1-2H3
InChIKeyUINMBBKSLUGOJT-UHFFFAOYSA-N
XLogP0.74
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 6-(3,3-dimethylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
CID 114404314
methyl 6-(4-methylpiperazin-1-yl)-5-nitropyridine-2-carboxylate
CID 114403379
1-[6-(ethylamino)-3-nitro-2-pyridinyl]-3-methylpyrrolidin-3-ol
CID 103358849
methyl 6-(3-methoxypyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
CID 103534307
1-(6-methoxy-3-nitro-2-pyridinyl)-4-methylpiperidin-4-ol
CID 80703735
3-methyl-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-ol
CID 103764802
methyl 6-(2-carbamoylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
CID 114403552
methyl 6-(4-chloropyrazol-1-yl)-5-nitropyridine-2-carboxylate
CID 114403069
N,3-dimethyl-1-[6-(methylamino)-3-nitro-2-pyridinyl]pyrrolidine-3-carboxamide
CID 106322383
6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid
CID 114403402
1-(6-methoxy-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine
CID 115323328
methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate
CID 114404806

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate (CID 103356433) is methyl 6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate is COC(=O)c1ccc([N+](=O)[O-])c(N2CCC(C)(O)C2)n1.
What is the InChIKey of methyl 6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate?
The InChIKey is UINMBBKSLUGOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-12(17)5-6-14(7-12)10-9(15(18)19)4-3-8(13-10)11(16)20-2/h3-4,17H,5-7H2,1-2H3.
What are the key properties of methyl 6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate?
methyl 6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate has a molecular weight of 281.27 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 103356433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).