methyl 6-(2-carbamoylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate

C12H14N4O5 — CID 114403552

IUPACmethyl 6-(2-carbamoylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(N2CCCC2C(N)=O)n1
InChIInChI=1S/C12H14N4O5/c1-21-12(18)7-4-5-9(16(19)20)11(14-7)15-6-2-3-8(15)10(13)17/h4-5,8H,2-3,6H2,1H3,(H2,13,17)
InChIKeyLSZGGOBBVWBLRR-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.23
Rot. Bonds4

About methyl 6-(2-carbamoylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate

methyl 6-(2-carbamoylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate (PubChem CID 114403552) has the molecular formula C12H14N4O5 and a molecular weight of 294.27 g/mol. Its IUPAC name is methyl 6-(2-carbamoylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-carbamoylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
PubChem CID114403552
Molecular FormulaC12H14N4O5
Molecular Weight294.27 g/mol
Exact Mass294.10
IUPAC Namemethyl 6-(2-carbamoylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(N2CCCC2C(N)=O)n1
InChIInChI=1S/C12H14N4O5/c1-21-12(18)7-4-5-9(16(19)20)11(14-7)15-6-2-3-8(15)10(13)17/h4-5,8H,2-3,6H2,1H3,(H2,13,17)
InChIKeyLSZGGOBBVWBLRR-UHFFFAOYSA-N
XLogP0.23
TPSA128.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.23
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

1-[6-(methylamino)-3-nitro-2-pyridinyl]pyrrolidine-2-carboxamide
CID 80765479
methyl 6-(3-methoxypyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
CID 103534307
methyl 6-(4-methylpiperazin-1-yl)-5-nitropyridine-2-carboxylate
CID 114403379
1-(2-hydrazinyl-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 114045123
methyl 6-(3,3-dimethylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
CID 114404314
1-(6-hydrazinyl-3-nitro-2-pyridinyl)-N-methylpyrrolidine-2-carboxamide
CID 80905319
methyl 6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
CID 103356433
6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404059
methyl 6-(4-chloropyrazol-1-yl)-5-nitropyridine-2-carboxylate
CID 114403069
6-[2-(hydroxymethyl)azepan-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404730
methyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
CID 58324504
methyl 5-amino-6-(3-carbamoylpiperidin-1-yl)pyridine-2-carboxylate
CID 114404917

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-carbamoylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-(2-carbamoylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate (CID 114403552) is methyl 6-(2-carbamoylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(2-carbamoylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-(2-carbamoylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate is COC(=O)c1ccc([N+](=O)[O-])c(N2CCCC2C(N)=O)n1.
What is the InChIKey of methyl 6-(2-carbamoylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate?
The InChIKey is LSZGGOBBVWBLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5/c1-21-12(18)7-4-5-9(16(19)20)11(14-7)15-6-2-3-8(15)10(13)17/h4-5,8H,2-3,6H2,1H3,(H2,13,17).
What are the key properties of methyl 6-(2-carbamoylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate?
methyl 6-(2-carbamoylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate has a molecular weight of 294.27 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-carbamoylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 114403552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).