(1S,8aS)-8a-methyl-1-propan-2-yl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one

C11H19NO2 — CID 134975979

IUPAC(1S,8aS)-8a-methyl-1-propan-2-yl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCC(C)[C@@H]1OC(=O)N2CCCC[C@@]12C
InChIInChI=1S/C11H19NO2/c1-8(2)9-11(3)6-4-5-7-12(11)10(13)14-9/h8-9H,4-7H2,1-3H3/t9-,11-/m0/s1
InChIKeyIDVHLQSOPCEDKP-ONGXEEELSA-N
MW197.28 g/mol
LogP2.41
Rot. Bonds1

About (1S,8aS)-8a-methyl-1-propan-2-yl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one

(1S,8aS)-8a-methyl-1-propan-2-yl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 134975979) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (1S,8aS)-8a-methyl-1-propan-2-yl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(1S,8aS)-8a-methyl-1-propan-2-yl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID134975979
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(1S,8aS)-8a-methyl-1-propan-2-yl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCC(C)[C@@H]1OC(=O)N2CCCC[C@@]12C
InChIInChI=1S/C11H19NO2/c1-8(2)9-11(3)6-4-5-7-12(11)10(13)14-9/h8-9H,4-7H2,1-3H3/t9-,11-/m0/s1
InChIKeyIDVHLQSOPCEDKP-ONGXEEELSA-N
XLogP2.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-8a-methyl-1-propan-2-yl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (1S,8aS)-8a-methyl-1-propan-2-yl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 134975979) is (1S,8aS)-8a-methyl-1-propan-2-yl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (1S,8aS)-8a-methyl-1-propan-2-yl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (1S,8aS)-8a-methyl-1-propan-2-yl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one is CC(C)[C@@H]1OC(=O)N2CCCC[C@@]12C.
What is the InChIKey of (1S,8aS)-8a-methyl-1-propan-2-yl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is IDVHLQSOPCEDKP-ONGXEEELSA-N. The full InChI is InChI=1S/C11H19NO2/c1-8(2)9-11(3)6-4-5-7-12(11)10(13)14-9/h8-9H,4-7H2,1-3H3/t9-,11-/m0/s1.
What are the key properties of (1S,8aS)-8a-methyl-1-propan-2-yl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one?
(1S,8aS)-8a-methyl-1-propan-2-yl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 197.28 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-8a-methyl-1-propan-2-yl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 134975979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).