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

C9H15NO2 — CID 134905845

IUPAC(1S,8aS)-1,8a-dimethyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESC[C@@H]1OC(=O)N2CCCC[C@@]12C
InChIInChI=1S/C9H15NO2/c1-7-9(2)5-3-4-6-10(9)8(11)12-7/h7H,3-6H2,1-2H3/t7-,9-/m0/s1
InChIKeyQXUUKMDDHWTGHN-CBAPKCEASA-N
MW169.22 g/mol
LogP1.77
Rot. Bonds

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

(1S,8aS)-1,8a-dimethyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 134905845) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (1S,8aS)-1,8a-dimethyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(1S,8aS)-1,8a-dimethyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID134905845
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(1S,8aS)-1,8a-dimethyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESC[C@@H]1OC(=O)N2CCCC[C@@]12C
InChIInChI=1S/C9H15NO2/c1-7-9(2)5-3-4-6-10(9)8(11)12-7/h7H,3-6H2,1-2H3/t7-,9-/m0/s1
InChIKeyQXUUKMDDHWTGHN-CBAPKCEASA-N
XLogP1.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-1,8a-dimethyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (1S,8aS)-1,8a-dimethyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 134905845) is (1S,8aS)-1,8a-dimethyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (1S,8aS)-1,8a-dimethyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (1S,8aS)-1,8a-dimethyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one is C[C@@H]1OC(=O)N2CCCC[C@@]12C.
What is the InChIKey of (1S,8aS)-1,8a-dimethyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is QXUUKMDDHWTGHN-CBAPKCEASA-N. The full InChI is InChI=1S/C9H15NO2/c1-7-9(2)5-3-4-6-10(9)8(11)12-7/h7H,3-6H2,1-2H3/t7-,9-/m0/s1.
What are the key properties of (1S,8aS)-1,8a-dimethyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one?
(1S,8aS)-1,8a-dimethyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 169.22 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-1,8a-dimethyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 134905845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).