(3R,5R)-5-methyl-3-propyl-3-pyridin-4-yloxolan-2-one

C13H17NO2 — CID 95987808

IUPAC(3R,5R)-5-methyl-3-propyl-3-pyridin-4-yloxolan-2-one
SMILESCCC[C@]1(c2ccncc2)C[C@@H](C)OC1=O
InChIInChI=1S/C13H17NO2/c1-3-6-13(9-10(2)16-12(13)15)11-4-7-14-8-5-11/h4-5,7-8,10H,3,6,9H2,1-2H3/t10-,13-/m1/s1
InChIKeyIJCMIHWUFOLHMV-ZWNOBZJWSA-N
MW219.28 g/mol
LogP2.45
Rot. Bonds3

About (3R,5R)-5-methyl-3-propyl-3-pyridin-4-yloxolan-2-one

(3R,5R)-5-methyl-3-propyl-3-pyridin-4-yloxolan-2-one (PubChem CID 95987808) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (3R,5R)-5-methyl-3-propyl-3-pyridin-4-yloxolan-2-one.

Molecular Properties

Compound Name(3R,5R)-5-methyl-3-propyl-3-pyridin-4-yloxolan-2-one
PubChem CID95987808
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(3R,5R)-5-methyl-3-propyl-3-pyridin-4-yloxolan-2-one
SMILESCCC[C@]1(c2ccncc2)C[C@@H](C)OC1=O
InChIInChI=1S/C13H17NO2/c1-3-6-13(9-10(2)16-12(13)15)11-4-7-14-8-5-11/h4-5,7-8,10H,3,6,9H2,1-2H3/t10-,13-/m1/s1
InChIKeyIJCMIHWUFOLHMV-ZWNOBZJWSA-N
XLogP2.45
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-methyl-3-propyl-3-pyridin-4-yloxolan-2-one?
The IUPAC name of (3R,5R)-5-methyl-3-propyl-3-pyridin-4-yloxolan-2-one (CID 95987808) is (3R,5R)-5-methyl-3-propyl-3-pyridin-4-yloxolan-2-one.
What is the SMILES notation for (3R,5R)-5-methyl-3-propyl-3-pyridin-4-yloxolan-2-one?
The canonical SMILES for (3R,5R)-5-methyl-3-propyl-3-pyridin-4-yloxolan-2-one is CCC[C@]1(c2ccncc2)C[C@@H](C)OC1=O.
What is the InChIKey of (3R,5R)-5-methyl-3-propyl-3-pyridin-4-yloxolan-2-one?
The InChIKey is IJCMIHWUFOLHMV-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-6-13(9-10(2)16-12(13)15)11-4-7-14-8-5-11/h4-5,7-8,10H,3,6,9H2,1-2H3/t10-,13-/m1/s1.
What are the key properties of (3R,5R)-5-methyl-3-propyl-3-pyridin-4-yloxolan-2-one?
(3R,5R)-5-methyl-3-propyl-3-pyridin-4-yloxolan-2-one has a molecular weight of 219.28 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-methyl-3-propyl-3-pyridin-4-yloxolan-2-one is sourced from PubChem (CID 95987808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).