(1S,8aS)-1-tert-butyl-1,8a-dimethyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C13H23NO2 — CID 134905698

IUPAC(1S,8aS)-1-tert-butyl-1,8a-dimethyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCC(C)(C)[C@]1(C)OC(=O)N2CCCC[C@]21C
InChIInChI=1S/C13H23NO2/c1-11(2,3)13(5)12(4)8-6-7-9-14(12)10(15)16-13/h6-9H2,1-5H3/t12-,13-/m0/s1
InChIKeyYQJNUVRTVBYDSP-STQMWFEESA-N
MW225.33 g/mol
LogP3.19
Rot. Bonds

About (1S,8aS)-1-tert-butyl-1,8a-dimethyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(1S,8aS)-1-tert-butyl-1,8a-dimethyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 134905698) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (1S,8aS)-1-tert-butyl-1,8a-dimethyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(1S,8aS)-1-tert-butyl-1,8a-dimethyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID134905698
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(1S,8aS)-1-tert-butyl-1,8a-dimethyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCC(C)(C)[C@]1(C)OC(=O)N2CCCC[C@]21C
InChIInChI=1S/C13H23NO2/c1-11(2,3)13(5)12(4)8-6-7-9-14(12)10(15)16-13/h6-9H2,1-5H3/t12-,13-/m0/s1
InChIKeyYQJNUVRTVBYDSP-STQMWFEESA-N
XLogP3.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,8aS)-1-tert-butyl-1,8a-dimethyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-1-tert-butyl-1,8a-dimethyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (1S,8aS)-1-tert-butyl-1,8a-dimethyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 134905698) is (1S,8aS)-1-tert-butyl-1,8a-dimethyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (1S,8aS)-1-tert-butyl-1,8a-dimethyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (1S,8aS)-1-tert-butyl-1,8a-dimethyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is CC(C)(C)[C@]1(C)OC(=O)N2CCCC[C@]21C.
What is the InChIKey of (1S,8aS)-1-tert-butyl-1,8a-dimethyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is YQJNUVRTVBYDSP-STQMWFEESA-N. The full InChI is InChI=1S/C13H23NO2/c1-11(2,3)13(5)12(4)8-6-7-9-14(12)10(15)16-13/h6-9H2,1-5H3/t12-,13-/m0/s1.
What are the key properties of (1S,8aS)-1-tert-butyl-1,8a-dimethyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(1S,8aS)-1-tert-butyl-1,8a-dimethyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 225.33 g/mol, XLogP of 3.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-1-tert-butyl-1,8a-dimethyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 134905698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).