4-methoxy-1-(6-nitro-3-pyridinyl)pyrrolidine-2-carboxylic acid

C11H13N3O5 — CID 43188359

IUPAC4-methoxy-1-(6-nitro-3-pyridinyl)pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(c2ccc([N+](=O)[O-])nc2)C1
InChIInChI=1S/C11H13N3O5/c1-19-8-4-9(11(15)16)13(6-8)7-2-3-10(12-5-7)14(17)18/h2-3,5,8-9H,4,6H2,1H3,(H,15,16)
InChIKeyFAFOVXATCGASNG-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.67
Rot. Bonds4

About 4-methoxy-1-(6-nitro-3-pyridinyl)pyrrolidine-2-carboxylic acid

4-methoxy-1-(6-nitro-3-pyridinyl)pyrrolidine-2-carboxylic acid (PubChem CID 43188359) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 4-methoxy-1-(6-nitro-3-pyridinyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-(6-nitro-3-pyridinyl)pyrrolidine-2-carboxylic acid
PubChem CID43188359
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name4-methoxy-1-(6-nitro-3-pyridinyl)pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(c2ccc([N+](=O)[O-])nc2)C1
InChIInChI=1S/C11H13N3O5/c1-19-8-4-9(11(15)16)13(6-8)7-2-3-10(12-5-7)14(17)18/h2-3,5,8-9H,4,6H2,1H3,(H,15,16)
InChIKeyFAFOVXATCGASNG-UHFFFAOYSA-N
XLogP0.67
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(6-nitro-3-pyridinyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-methoxy-1-(6-nitro-3-pyridinyl)pyrrolidine-2-carboxylic acid (CID 43188359) is 4-methoxy-1-(6-nitro-3-pyridinyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-(6-nitro-3-pyridinyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-methoxy-1-(6-nitro-3-pyridinyl)pyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(c2ccc([N+](=O)[O-])nc2)C1.
What is the InChIKey of 4-methoxy-1-(6-nitro-3-pyridinyl)pyrrolidine-2-carboxylic acid?
The InChIKey is FAFOVXATCGASNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-19-8-4-9(11(15)16)13(6-8)7-2-3-10(12-5-7)14(17)18/h2-3,5,8-9H,4,6H2,1H3,(H,15,16).
What are the key properties of 4-methoxy-1-(6-nitro-3-pyridinyl)pyrrolidine-2-carboxylic acid?
4-methoxy-1-(6-nitro-3-pyridinyl)pyrrolidine-2-carboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(6-nitro-3-pyridinyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43188359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).