(3S,4R)-1-(oxan-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

C15H20N2O3 — CID 72939902

IUPAC(3S,4R)-1-(oxan-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccncc1
InChIInChI=1S/C15H20N2O3/c18-15(19)14-10-17(12-3-7-20-8-4-12)9-13(14)11-1-5-16-6-2-11/h1-2,5-6,12-14H,3-4,7-10H2,(H,18,19)/t13-,14+/m0/s1
InChIKeyYTZGZJFGUSMVCF-UONOGXRCSA-N
MW276.34 g/mol
LogP1.36
Rot. Bonds3

About (3S,4R)-1-(oxan-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

(3S,4R)-1-(oxan-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid (PubChem CID 72939902) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (3S,4R)-1-(oxan-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(oxan-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
PubChem CID72939902
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(3S,4R)-1-(oxan-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccncc1
InChIInChI=1S/C15H20N2O3/c18-15(19)14-10-17(12-3-7-20-8-4-12)9-13(14)11-1-5-16-6-2-11/h1-2,5-6,12-14H,3-4,7-10H2,(H,18,19)/t13-,14+/m0/s1
InChIKeyYTZGZJFGUSMVCF-UONOGXRCSA-N
XLogP1.36
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(oxan-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(oxan-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid (CID 72939902) is (3S,4R)-1-(oxan-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(oxan-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(oxan-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccncc1.
What is the InChIKey of (3S,4R)-1-(oxan-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The InChIKey is YTZGZJFGUSMVCF-UONOGXRCSA-N. The full InChI is InChI=1S/C15H20N2O3/c18-15(19)14-10-17(12-3-7-20-8-4-12)9-13(14)11-1-5-16-6-2-11/h1-2,5-6,12-14H,3-4,7-10H2,(H,18,19)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-1-(oxan-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-(oxan-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(oxan-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72939902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).