(3S,4R)-3-(5-methoxy-2-pyridinyl)piperidine-1,4-dicarboxylic acid

C13H16N2O5 — CID 161394230

IUPAC(3S,4R)-3-(5-methoxy-2-pyridinyl)piperidine-1,4-dicarboxylic acid
SMILESCOc1ccc([C@@H]2CN(C(=O)O)CC[C@H]2C(=O)O)nc1
InChIInChI=1S/C13H16N2O5/c1-20-8-2-3-11(14-6-8)10-7-15(13(18)19)5-4-9(10)12(16)17/h2-3,6,9-10H,4-5,7H2,1H3,(H,16,17)(H,18,19)/t9-,10-/m1/s1
InChIKeyVTJNQTFIMDYQIS-NXEZZACHSA-N
MW280.28 g/mol
LogP1.26
Rot. Bonds3

About (3S,4R)-3-(5-methoxy-2-pyridinyl)piperidine-1,4-dicarboxylic acid

(3S,4R)-3-(5-methoxy-2-pyridinyl)piperidine-1,4-dicarboxylic acid (PubChem CID 161394230) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is (3S,4R)-3-(5-methoxy-2-pyridinyl)piperidine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-(5-methoxy-2-pyridinyl)piperidine-1,4-dicarboxylic acid
PubChem CID161394230
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name(3S,4R)-3-(5-methoxy-2-pyridinyl)piperidine-1,4-dicarboxylic acid
SMILESCOc1ccc([C@@H]2CN(C(=O)O)CC[C@H]2C(=O)O)nc1
InChIInChI=1S/C13H16N2O5/c1-20-8-2-3-11(14-6-8)10-7-15(13(18)19)5-4-9(10)12(16)17/h2-3,6,9-10H,4-5,7H2,1H3,(H,16,17)(H,18,19)/t9-,10-/m1/s1
InChIKeyVTJNQTFIMDYQIS-NXEZZACHSA-N
XLogP1.26
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(5-methoxy-2-pyridinyl)piperidine-1,4-dicarboxylic acid?
The IUPAC name of (3S,4R)-3-(5-methoxy-2-pyridinyl)piperidine-1,4-dicarboxylic acid (CID 161394230) is (3S,4R)-3-(5-methoxy-2-pyridinyl)piperidine-1,4-dicarboxylic acid.
What is the SMILES notation for (3S,4R)-3-(5-methoxy-2-pyridinyl)piperidine-1,4-dicarboxylic acid?
The canonical SMILES for (3S,4R)-3-(5-methoxy-2-pyridinyl)piperidine-1,4-dicarboxylic acid is COc1ccc([C@@H]2CN(C(=O)O)CC[C@H]2C(=O)O)nc1.
What is the InChIKey of (3S,4R)-3-(5-methoxy-2-pyridinyl)piperidine-1,4-dicarboxylic acid?
The InChIKey is VTJNQTFIMDYQIS-NXEZZACHSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-20-8-2-3-11(14-6-8)10-7-15(13(18)19)5-4-9(10)12(16)17/h2-3,6,9-10H,4-5,7H2,1H3,(H,16,17)(H,18,19)/t9-,10-/m1/s1.
What are the key properties of (3S,4R)-3-(5-methoxy-2-pyridinyl)piperidine-1,4-dicarboxylic acid?
(3S,4R)-3-(5-methoxy-2-pyridinyl)piperidine-1,4-dicarboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(5-methoxy-2-pyridinyl)piperidine-1,4-dicarboxylic acid is sourced from PubChem (CID 161394230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).