methyl 1-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylate

C13H17N3O5 — CID 138585628

IUPACmethyl 1-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1CCn1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C13H17N3O5/c1-21-13(18)11-5-3-6-14(11)8-9-15-7-2-4-10(12(15)17)16(19)20/h2,4,7,11H,3,5-6,8-9H2,1H3
InChIKeyKBUAPFLXQANLJZ-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.39
Rot. Bonds5

About methyl 1-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylate

methyl 1-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylate (PubChem CID 138585628) has the molecular formula C13H17N3O5 and a molecular weight of 295.29 g/mol. Its IUPAC name is methyl 1-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylate
PubChem CID138585628
Molecular FormulaC13H17N3O5
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Namemethyl 1-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1CCn1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C13H17N3O5/c1-21-13(18)11-5-3-6-14(11)8-9-15-7-2-4-10(12(15)17)16(19)20/h2,4,7,11H,3,5-6,8-9H2,1H3
InChIKeyKBUAPFLXQANLJZ-UHFFFAOYSA-N
XLogP0.39
TPSA94.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.39
H-Bond Donors ≤ 50
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

ethyl (2S)-1-[(2S)-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 15679355
Ethyl 2-(3-nitro-2-oxo-1-pyridinyl)pentanoate
CID 57592144
methyl 6-(methylamino)-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
CID 59975100
methyl 6-amino-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
CID 59975119
methyl 6-methyl-8-nitro-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
CID 59975146
Methyl (2-(3-amino-2-oxopyridin-1(2H)-yl)ethyl)prolinate
CID 138585402
(2R)-1-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylic acid
CID 138585607
methyl (2R)-1-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylate
CID 138585631
Methyl (2-(3-amino-2-oxopyridin-1(2H)-yl)ethyl)-D-prolinate
CID 138601205
Methyl (2-(3-amino-2-oxopyridin-1(2H)-yl)ethyl)-L-prolinate
CID 138601211
ethane;methyl (2R)-1-[2-(3-amino-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylate
CID 145427296
Methyl 4-methyl-2-(3-nitro-2-oxo-1-pyridinyl)pentanoate
CID 167446383

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylate (CID 138585628) is methyl 1-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1CCn1cccc([N+](=O)[O-])c1=O.
What is the InChIKey of methyl 1-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylate?
The InChIKey is KBUAPFLXQANLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-21-13(18)11-5-3-6-14(11)8-9-15-7-2-4-10(12(15)17)16(19)20/h2,4,7,11H,3,5-6,8-9H2,1H3.
What are the key properties of methyl 1-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylate?
methyl 1-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylate has a molecular weight of 295.29 g/mol, XLogP of 0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 138585628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).