(1S,2R,4R)-N-(2-methoxy-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C13H16N2O3 — CID 128707419

IUPAC(1S,2R,4R)-N-(2-methoxy-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1cc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)ccn1
InChIInChI=1S/C13H16N2O3/c1-17-12-6-8(4-5-14-12)15-13(16)10-7-9-2-3-11(10)18-9/h4-6,9-11H,2-3,7H2,1H3,(H,14,15,16)/t9-,10-,11+/m1/s1
InChIKeyOQWHSUMWTOTUIK-MXWKQRLJSA-N
MW248.28 g/mol
LogP1.60
Rot. Bonds3

About (1S,2R,4R)-N-(2-methoxy-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4R)-N-(2-methoxy-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 128707419) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (1S,2R,4R)-N-(2-methoxy-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4R)-N-(2-methoxy-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID128707419
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(1S,2R,4R)-N-(2-methoxy-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1cc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)ccn1
InChIInChI=1S/C13H16N2O3/c1-17-12-6-8(4-5-14-12)15-13(16)10-7-9-2-3-11(10)18-9/h4-6,9-11H,2-3,7H2,1H3,(H,14,15,16)/t9-,10-,11+/m1/s1
InChIKeyOQWHSUMWTOTUIK-MXWKQRLJSA-N
XLogP1.60
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-N-(2-methoxy-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,4R)-N-(2-methoxy-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 128707419) is (1S,2R,4R)-N-(2-methoxy-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,4R)-N-(2-methoxy-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4R)-N-(2-methoxy-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is COc1cc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)ccn1.
What is the InChIKey of (1S,2R,4R)-N-(2-methoxy-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is OQWHSUMWTOTUIK-MXWKQRLJSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-17-12-6-8(4-5-14-12)15-13(16)10-7-9-2-3-11(10)18-9/h4-6,9-11H,2-3,7H2,1H3,(H,14,15,16)/t9-,10-,11+/m1/s1.
What are the key properties of (1S,2R,4R)-N-(2-methoxy-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4R)-N-(2-methoxy-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 248.28 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-N-(2-methoxy-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 128707419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).