(3S,7aR)-3,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-olate

C8H12NO2- — CID 15856712

IUPAC(3S,7aR)-3,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-olate
SMILESC[C@H]1CO[C@]2(C)CC=C([O-])N12
InChIInChI=1S/C8H13NO2/c1-6-5-11-8(2)4-3-7(10)9(6)8/h3,6,10H,4-5H2,1-2H3/p-1/t6-,8+/m0/s1
InChIKeyGSTSNQBYYODGIU-POYBYMJQSA-M
MW154.19 g/mol
LogP0.03
Rot. Bonds

About (3S,7aR)-3,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-olate

(3S,7aR)-3,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-olate (PubChem CID 15856712) has the molecular formula C8H12NO2- and a molecular weight of 154.19 g/mol. Its IUPAC name is (3S,7aR)-3,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-olate.

Molecular Properties

Compound Name(3S,7aR)-3,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-olate
PubChem CID15856712
Molecular FormulaC8H12NO2-
Molecular Weight154.19 g/mol
Exact Mass154.09
IUPAC Name(3S,7aR)-3,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-olate
SMILESC[C@H]1CO[C@]2(C)CC=C([O-])N12
InChIInChI=1S/C8H13NO2/c1-6-5-11-8(2)4-3-7(10)9(6)8/h3,6,10H,4-5H2,1-2H3/p-1/t6-,8+/m0/s1
InChIKeyGSTSNQBYYODGIU-POYBYMJQSA-M
XLogP0.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,7aR)-3,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-olate with MolForge

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Related Compounds

(7aS)-3,3-dimethyl-5-[(trimethylsilyl)oxy]-1H,3H,7H,7aH-pyrrolo[1,2-c][1,3]oxazole
CID 131743945
(7aS)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-ol
CID 139386487
3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-ol
CID 139386488
(3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl)oxy-trimethylsilane
CID 173601938
(3S,7aR)-3,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-ol
CID 15856713
CID 100977429
CID 100977429
CID 100977430
CID 100977430
CID 100977431
CID 100977431
(3R,7aS)-3-methyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate
CID 100977668
(3R,7aS)-3-methyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-ol
CID 100977669
(7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate
CID 100977670
(7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-ol
CID 100977671

Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-3,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-olate?
The IUPAC name of (3S,7aR)-3,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-olate (CID 15856712) is (3S,7aR)-3,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-olate.
What is the SMILES notation for (3S,7aR)-3,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-olate?
The canonical SMILES for (3S,7aR)-3,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-olate is C[C@H]1CO[C@]2(C)CC=C([O-])N12.
What is the InChIKey of (3S,7aR)-3,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-olate?
The InChIKey is GSTSNQBYYODGIU-POYBYMJQSA-M. The full InChI is InChI=1S/C8H13NO2/c1-6-5-11-8(2)4-3-7(10)9(6)8/h3,6,10H,4-5H2,1-2H3/p-1/t6-,8+/m0/s1.
What are the key properties of (3S,7aR)-3,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-olate?
(3S,7aR)-3,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-olate has a molecular weight of 154.19 g/mol, XLogP of 0.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-3,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-olate is sourced from PubChem (CID 15856712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).