methyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate

C13H15N3O6 — CID 58324504

IUPACmethyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCC[C@H]2C(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O6/c1-21-12(17)8-6-10(16(19)20)11(14-7-8)15-5-3-4-9(15)13(18)22-2/h6-7,9H,3-5H2,1-2H3/t9-/m0/s1
InChIKeyZEQVRYFEKPWJSE-VIFPVBQESA-N
MW309.28 g/mol
LogP0.92
Rot. Bonds4

About methyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate

methyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate (PubChem CID 58324504) has the molecular formula C13H15N3O6 and a molecular weight of 309.28 g/mol. Its IUPAC name is methyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
PubChem CID58324504
Molecular FormulaC13H15N3O6
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Namemethyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCC[C@H]2C(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O6/c1-21-12(17)8-6-10(16(19)20)11(14-7-8)15-5-3-4-9(15)13(18)22-2/h6-7,9H,3-5H2,1-2H3/t9-/m0/s1
InChIKeyZEQVRYFEKPWJSE-VIFPVBQESA-N
XLogP0.92
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 50.92
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 1-(5-cyano-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 103473181
4-(5-methoxycarbonyl-3-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid
CID 141273932
methyl 6-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5-nitropyridine-3-carboxylate
CID 168693362
ethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 58324356
6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81437895
6-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid
CID 81438512
1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 61230177
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
1-chloro-4-nitroisoquinoline;methyl cyclopentanecarboxylate;methyl (2S)-1-(4-nitroisoquinolin-1-yl)pyrrolidine-2-carboxylate;hydrochloride
CID 158790295
methyl 1-(3,5-difluoro-2-pyridinyl)piperidine-2-carboxylate
CID 112676429
methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
CID 168662345
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate?
The IUPAC name of methyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate (CID 58324504) is methyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate is COC(=O)c1cnc(N2CCC[C@H]2C(=O)OC)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate?
The InChIKey is ZEQVRYFEKPWJSE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15N3O6/c1-21-12(17)8-6-10(16(19)20)11(14-7-8)15-5-3-4-9(15)13(18)22-2/h6-7,9H,3-5H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate?
methyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate has a molecular weight of 309.28 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 58324504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).