(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-formylpyrrolidine-2-carboxylic acid

C11H11ClN2O4 — CID 163562449

IUPAC(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-formylpyrrolidine-2-carboxylic acid
SMILESO=CN1C[C@H](Oc2ccc(Cl)cn2)C[C@H]1C(=O)O
InChIInChI=1S/C11H11ClN2O4/c12-7-1-2-10(13-4-7)18-8-3-9(11(16)17)14(5-8)6-15/h1-2,4,6,8-9H,3,5H2,(H,16,17)/t8-,9+/m1/s1
InChIKeyFSJVQWNEISEBJY-BDAKNGLRSA-N
MW270.67 g/mol
LogP0.80
Rot. Bonds4

About (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-formylpyrrolidine-2-carboxylic acid

(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-formylpyrrolidine-2-carboxylic acid (PubChem CID 163562449) has the molecular formula C11H11ClN2O4 and a molecular weight of 270.67 g/mol. Its IUPAC name is (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-formylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-formylpyrrolidine-2-carboxylic acid
PubChem CID163562449
Molecular FormulaC11H11ClN2O4
Molecular Weight270.67 g/mol
Exact Mass270.04
IUPAC Name(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-formylpyrrolidine-2-carboxylic acid
SMILESO=CN1C[C@H](Oc2ccc(Cl)cn2)C[C@H]1C(=O)O
InChIInChI=1S/C11H11ClN2O4/c12-7-1-2-10(13-4-7)18-8-3-9(11(16)17)14(5-8)6-15/h1-2,4,6,8-9H,3,5H2,(H,16,17)/t8-,9+/m1/s1
InChIKeyFSJVQWNEISEBJY-BDAKNGLRSA-N
XLogP0.80
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-formylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-formylpyrrolidine-2-carboxylic acid (CID 163562449) is (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-formylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-formylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-formylpyrrolidine-2-carboxylic acid is O=CN1C[C@H](Oc2ccc(Cl)cn2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-formylpyrrolidine-2-carboxylic acid?
The InChIKey is FSJVQWNEISEBJY-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H11ClN2O4/c12-7-1-2-10(13-4-7)18-8-3-9(11(16)17)14(5-8)6-15/h1-2,4,6,8-9H,3,5H2,(H,16,17)/t8-,9+/m1/s1.
What are the key properties of (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-formylpyrrolidine-2-carboxylic acid?
(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-formylpyrrolidine-2-carboxylic acid has a molecular weight of 270.67 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-formylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 163562449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).