(7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate

C9H14NO2- — CID 100977670

IUPAC(7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate
SMILESCC1(C)CN2C([O-])=CC[C@@]2(C)O1
InChIInChI=1S/C9H15NO2/c1-8(2)6-10-7(11)4-5-9(10,3)12-8/h4,11H,5-6H2,1-3H3/p-1/t9-/m1/s1
InChIKeySPXVQKQYOCIQAT-SECBINFHSA-M
MW168.22 g/mol
LogP0.42
Rot. Bonds

About (7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate

(7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate (PubChem CID 100977670) has the molecular formula C9H14NO2- and a molecular weight of 168.22 g/mol. Its IUPAC name is (7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate.

Molecular Properties

Compound Name(7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate
PubChem CID100977670
Molecular FormulaC9H14NO2-
Molecular Weight168.22 g/mol
Exact Mass168.10
IUPAC Name(7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate
SMILESCC1(C)CN2C([O-])=CC[C@@]2(C)O1
InChIInChI=1S/C9H15NO2/c1-8(2)6-10-7(11)4-5-9(10,3)12-8/h4,11H,5-6H2,1-3H3/p-1/t9-/m1/s1
InChIKeySPXVQKQYOCIQAT-SECBINFHSA-M
XLogP0.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,7aR)-3,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-olate
CID 15856712
(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 100977431
CID 100977431
(7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-ol
CID 100977671
lithium (7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate
CID 101230594

Frequently Asked Questions

What is the IUPAC name of (7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate?
The IUPAC name of (7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate (CID 100977670) is (7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate.
What is the SMILES notation for (7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate?
The canonical SMILES for (7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate is CC1(C)CN2C([O-])=CC[C@@]2(C)O1.
What is the InChIKey of (7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate?
The InChIKey is SPXVQKQYOCIQAT-SECBINFHSA-M. The full InChI is InChI=1S/C9H15NO2/c1-8(2)6-10-7(11)4-5-9(10,3)12-8/h4,11H,5-6H2,1-3H3/p-1/t9-/m1/s1.
What are the key properties of (7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate?
(7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate has a molecular weight of 168.22 g/mol, XLogP of 0.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate is sourced from PubChem (CID 100977670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).