(3aR,5aR,6S,9aS)-6-methyl-3a,4,5,5a,6,7,9,9a-octahydro-3H-[1,3]oxazolo[3,4-a]quinoline-1,8-dione

C12H17NO3 — CID 101195543

IUPAC(3aR,5aR,6S,9aS)-6-methyl-3a,4,5,5a,6,7,9,9a-octahydro-3H-[1,3]oxazolo[3,4-a]quinoline-1,8-dione
SMILESC[C@H]1CC(=O)C[C@H]2[C@@H]1CC[C@@H]1COC(=O)N12
InChIInChI=1S/C12H17NO3/c1-7-4-9(14)5-11-10(7)3-2-8-6-16-12(15)13(8)11/h7-8,10-11H,2-6H2,1H3/t7-,8+,10+,11-/m0/s1
InChIKeyWENPJXUUXVWDRN-URPMGSGRSA-N
MW223.27 g/mol
LogP1.58
Rot. Bonds

About (3aR,5aR,6S,9aS)-6-methyl-3a,4,5,5a,6,7,9,9a-octahydro-3H-[1,3]oxazolo[3,4-a]quinoline-1,8-dione

(3aR,5aR,6S,9aS)-6-methyl-3a,4,5,5a,6,7,9,9a-octahydro-3H-[1,3]oxazolo[3,4-a]quinoline-1,8-dione (PubChem CID 101195543) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (3aR,5aR,6S,9aS)-6-methyl-3a,4,5,5a,6,7,9,9a-octahydro-3H-[1,3]oxazolo[3,4-a]quinoline-1,8-dione.

Molecular Properties

Compound Name(3aR,5aR,6S,9aS)-6-methyl-3a,4,5,5a,6,7,9,9a-octahydro-3H-[1,3]oxazolo[3,4-a]quinoline-1,8-dione
PubChem CID101195543
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(3aR,5aR,6S,9aS)-6-methyl-3a,4,5,5a,6,7,9,9a-octahydro-3H-[1,3]oxazolo[3,4-a]quinoline-1,8-dione
SMILESC[C@H]1CC(=O)C[C@H]2[C@@H]1CC[C@@H]1COC(=O)N12
InChIInChI=1S/C12H17NO3/c1-7-4-9(14)5-11-10(7)3-2-8-6-16-12(15)13(8)11/h7-8,10-11H,2-6H2,1H3/t7-,8+,10+,11-/m0/s1
InChIKeyWENPJXUUXVWDRN-URPMGSGRSA-N
XLogP1.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,5aR,6S,9aS)-6-methyl-3a,4,5,5a,6,7,9,9a-octahydro-3H-[1,3]oxazolo[3,4-a]quinoline-1,8-dione with MolForge

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Related Compounds

(3aS,5aS,9aS)-3a,4,5,5a,9,9a-hexahydro-3H-[1,3]oxazolo[3,4-a]quinoline-1,8-dione
CID 11095803
(10aS)-5-methyl-3-oxo-1,5,5a,6,7,8,9,9a,10,10a-decahydro-[1,3]oxazolo[3,4-b]isoquinoline-9-carbaldehyde
CID 163389000
5-(hydroxymethyl)-8-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 130149088
(5R,10aR)-5-[(5R,10aR)-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-5-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 155328439
4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 130036900
(7aS)-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,5-dione
CID 10678335
(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 6338849
11-methyl-11-azatricyclo[5.3.1.02,6]undecan-9-one
CID 121222238
8-methyl-8-azabicyclo[3.2.1]octan-3-one;hydrobromide
CID 3057566
(5R,6S)-6-propyl-3-oxa-1-azabicyclo[3.1.0]hexan-2-one
CID 10486942
6-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-one
CID 573423
6-methylbicyclo[3.1.0]hexan-3-one
CID 69065203

Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,6S,9aS)-6-methyl-3a,4,5,5a,6,7,9,9a-octahydro-3H-[1,3]oxazolo[3,4-a]quinoline-1,8-dione?
The IUPAC name of (3aR,5aR,6S,9aS)-6-methyl-3a,4,5,5a,6,7,9,9a-octahydro-3H-[1,3]oxazolo[3,4-a]quinoline-1,8-dione (CID 101195543) is (3aR,5aR,6S,9aS)-6-methyl-3a,4,5,5a,6,7,9,9a-octahydro-3H-[1,3]oxazolo[3,4-a]quinoline-1,8-dione.
What is the SMILES notation for (3aR,5aR,6S,9aS)-6-methyl-3a,4,5,5a,6,7,9,9a-octahydro-3H-[1,3]oxazolo[3,4-a]quinoline-1,8-dione?
The canonical SMILES for (3aR,5aR,6S,9aS)-6-methyl-3a,4,5,5a,6,7,9,9a-octahydro-3H-[1,3]oxazolo[3,4-a]quinoline-1,8-dione is C[C@H]1CC(=O)C[C@H]2[C@@H]1CC[C@@H]1COC(=O)N12.
What is the InChIKey of (3aR,5aR,6S,9aS)-6-methyl-3a,4,5,5a,6,7,9,9a-octahydro-3H-[1,3]oxazolo[3,4-a]quinoline-1,8-dione?
The InChIKey is WENPJXUUXVWDRN-URPMGSGRSA-N. The full InChI is InChI=1S/C12H17NO3/c1-7-4-9(14)5-11-10(7)3-2-8-6-16-12(15)13(8)11/h7-8,10-11H,2-6H2,1H3/t7-,8+,10+,11-/m0/s1.
What are the key properties of (3aR,5aR,6S,9aS)-6-methyl-3a,4,5,5a,6,7,9,9a-octahydro-3H-[1,3]oxazolo[3,4-a]quinoline-1,8-dione?
(3aR,5aR,6S,9aS)-6-methyl-3a,4,5,5a,6,7,9,9a-octahydro-3H-[1,3]oxazolo[3,4-a]quinoline-1,8-dione has a molecular weight of 223.27 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,6S,9aS)-6-methyl-3a,4,5,5a,6,7,9,9a-octahydro-3H-[1,3]oxazolo[3,4-a]quinoline-1,8-dione is sourced from PubChem (CID 101195543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).