1-[(2R,3aS,7R)-2-propyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]propan-2-one

C13H23NO2 — CID 102110927

IUPAC1-[(2R,3aS,7R)-2-propyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]propan-2-one
SMILESCCC[C@@H]1C[C@@H]2CCC[C@H](CC(C)=O)N2O1
InChIInChI=1S/C13H23NO2/c1-3-5-13-9-12-7-4-6-11(8-10(2)15)14(12)16-13/h11-13H,3-9H2,1-2H3/t11-,12+,13-/m1/s1
InChIKeyCJZVBMSHMCSPCB-FRRDWIJNSA-N
MW225.33 g/mol
LogP2.69
Rot. Bonds4

About 1-[(2R,3aS,7R)-2-propyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]propan-2-one

1-[(2R,3aS,7R)-2-propyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]propan-2-one (PubChem CID 102110927) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-[(2R,3aS,7R)-2-propyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2R,3aS,7R)-2-propyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]propan-2-one
PubChem CID102110927
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-[(2R,3aS,7R)-2-propyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]propan-2-one
SMILESCCC[C@@H]1C[C@@H]2CCC[C@H](CC(C)=O)N2O1
InChIInChI=1S/C13H23NO2/c1-3-5-13-9-12-7-4-6-11(8-10(2)15)14(12)16-13/h11-13H,3-9H2,1-2H3/t11-,12+,13-/m1/s1
InChIKeyCJZVBMSHMCSPCB-FRRDWIJNSA-N
XLogP2.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,3aS,7R)-2-propyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,7R)-2-propyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]propan-2-one?
The IUPAC name of 1-[(2R,3aS,7R)-2-propyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]propan-2-one (CID 102110927) is 1-[(2R,3aS,7R)-2-propyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]propan-2-one.
What is the SMILES notation for 1-[(2R,3aS,7R)-2-propyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]propan-2-one?
The canonical SMILES for 1-[(2R,3aS,7R)-2-propyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]propan-2-one is CCC[C@@H]1C[C@@H]2CCC[C@H](CC(C)=O)N2O1.
What is the InChIKey of 1-[(2R,3aS,7R)-2-propyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]propan-2-one?
The InChIKey is CJZVBMSHMCSPCB-FRRDWIJNSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-5-13-9-12-7-4-6-11(8-10(2)15)14(12)16-13/h11-13H,3-9H2,1-2H3/t11-,12+,13-/m1/s1.
What are the key properties of 1-[(2R,3aS,7R)-2-propyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]propan-2-one?
1-[(2R,3aS,7R)-2-propyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]propan-2-one has a molecular weight of 225.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,7R)-2-propyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]propan-2-one is sourced from PubChem (CID 102110927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).