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

C12H21NO2 — CID 134975805

IUPAC(1S,8aS)-1-tert-butyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCC(C)(C)[C@@H]1OC(=O)N2CCCC[C@@]12C
InChIInChI=1S/C12H21NO2/c1-11(2,3)9-12(4)7-5-6-8-13(12)10(14)15-9/h9H,5-8H2,1-4H3/t9-,12-/m0/s1
InChIKeyOXVKMZMOCJYHRD-CABZTGNLSA-N
MW211.30 g/mol
LogP2.80
Rot. Bonds

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

(1S,8aS)-1-tert-butyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 134975805) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (1S,8aS)-1-tert-butyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(1S,8aS)-1-tert-butyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID134975805
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(1S,8aS)-1-tert-butyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCC(C)(C)[C@@H]1OC(=O)N2CCCC[C@@]12C
InChIInChI=1S/C12H21NO2/c1-11(2,3)9-12(4)7-5-6-8-13(12)10(14)15-9/h9H,5-8H2,1-4H3/t9-,12-/m0/s1
InChIKeyOXVKMZMOCJYHRD-CABZTGNLSA-N
XLogP2.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-1-tert-butyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (1S,8aS)-1-tert-butyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 134975805) is (1S,8aS)-1-tert-butyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (1S,8aS)-1-tert-butyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (1S,8aS)-1-tert-butyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one is CC(C)(C)[C@@H]1OC(=O)N2CCCC[C@@]12C.
What is the InChIKey of (1S,8aS)-1-tert-butyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is OXVKMZMOCJYHRD-CABZTGNLSA-N. The full InChI is InChI=1S/C12H21NO2/c1-11(2,3)9-12(4)7-5-6-8-13(12)10(14)15-9/h9H,5-8H2,1-4H3/t9-,12-/m0/s1.
What are the key properties of (1S,8aS)-1-tert-butyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one?
(1S,8aS)-1-tert-butyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 211.30 g/mol, XLogP of 2.80, 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-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 134975805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).