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

C10H17NO2 — CID 173381777

IUPAC(7S,8aS)-3,3,7-trimethyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one
SMILESC[C@@H]1CC(=O)N2[C@H](COC2(C)C)C1
InChIInChI=1S/C10H17NO2/c1-7-4-8-6-13-10(2,3)11(8)9(12)5-7/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyPMJITSGPYVEBMP-YUMQZZPRSA-N
MW183.25 g/mol
LogP1.38
Rot. Bonds

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

(7S,8aS)-3,3,7-trimethyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one (PubChem CID 173381777) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (7S,8aS)-3,3,7-trimethyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one.

Molecular Properties

Compound Name(7S,8aS)-3,3,7-trimethyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one
PubChem CID173381777
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(7S,8aS)-3,3,7-trimethyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one
SMILESC[C@@H]1CC(=O)N2[C@H](COC2(C)C)C1
InChIInChI=1S/C10H17NO2/c1-7-4-8-6-13-10(2,3)11(8)9(12)5-7/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyPMJITSGPYVEBMP-YUMQZZPRSA-N
XLogP1.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7S,8aS)-3,3,7-trimethyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one?
The IUPAC name of (7S,8aS)-3,3,7-trimethyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one (CID 173381777) is (7S,8aS)-3,3,7-trimethyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one.
What is the SMILES notation for (7S,8aS)-3,3,7-trimethyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one?
The canonical SMILES for (7S,8aS)-3,3,7-trimethyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one is C[C@@H]1CC(=O)N2[C@H](COC2(C)C)C1.
What is the InChIKey of (7S,8aS)-3,3,7-trimethyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one?
The InChIKey is PMJITSGPYVEBMP-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H17NO2/c1-7-4-8-6-13-10(2,3)11(8)9(12)5-7/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of (7S,8aS)-3,3,7-trimethyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one?
(7S,8aS)-3,3,7-trimethyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one has a molecular weight of 183.25 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-3,3,7-trimethyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one is sourced from PubChem (CID 173381777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).