methyl 6-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5-nitropyridine-3-carboxylate

C13H13N3O7 — CID 168693362

IUPACmethyl 6-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CC(C(=O)OC)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O7/c1-22-12(18)7-3-9(16(20)21)11(14-5-7)15-6-8(4-10(15)17)13(19)23-2/h3,5,8H,4,6H2,1-2H3
InChIKeyHEUBTFZRPDHUJE-UHFFFAOYSA-N
MW323.26 g/mol
LogP0.30
Rot. Bonds4

About methyl 6-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5-nitropyridine-3-carboxylate

methyl 6-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5-nitropyridine-3-carboxylate (PubChem CID 168693362) has the molecular formula C13H13N3O7 and a molecular weight of 323.26 g/mol. Its IUPAC name is methyl 6-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5-nitropyridine-3-carboxylate
PubChem CID168693362
Molecular FormulaC13H13N3O7
Molecular Weight323.26 g/mol
Exact Mass323.08
IUPAC Namemethyl 6-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CC(C(=O)OC)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O7/c1-22-12(18)7-3-9(16(20)21)11(14-5-7)15-6-8(4-10(15)17)13(19)23-2/h3,5,8H,4,6H2,1-2H3
InChIKeyHEUBTFZRPDHUJE-UHFFFAOYSA-N
XLogP0.30
TPSA128.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
CID 168662345
methyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
CID 58324504
methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694693
methyl 1-(5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694771
methyl 1-(5-methyl-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693696
methyl 1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694834
6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid
CID 168509177
methyl 1-(3-bromo-5-chloro-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694987
methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694519
methyl 1-(5-chloro-4-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694517
methyl 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694528
methyl 1-(5-aminopyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695356

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5-nitropyridine-3-carboxylate?
The IUPAC name of methyl 6-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5-nitropyridine-3-carboxylate (CID 168693362) is methyl 6-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5-nitropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5-nitropyridine-3-carboxylate?
The canonical SMILES for methyl 6-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5-nitropyridine-3-carboxylate is COC(=O)c1cnc(N2CC(C(=O)OC)CC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 6-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5-nitropyridine-3-carboxylate?
The InChIKey is HEUBTFZRPDHUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O7/c1-22-12(18)7-3-9(16(20)21)11(14-5-7)15-6-8(4-10(15)17)13(19)23-2/h3,5,8H,4,6H2,1-2H3.
What are the key properties of methyl 6-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5-nitropyridine-3-carboxylate?
methyl 6-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5-nitropyridine-3-carboxylate has a molecular weight of 323.26 g/mol, XLogP of 0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 168693362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).