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

C9H14LiNO2 — CID 101230594

IUPAClithium (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.[Li+]
InChIInChI=1S/C9H15NO2.Li/c1-8(2)6-10-7(11)4-5-9(10,3)12-8;/h4,11H,5-6H2,1-3H3;/q;+1/p-1/t9-;/m1./s1
InChIKeyZCCGIPPIXYSVRR-SBSPUUFOSA-M
MW175.16 g/mol
LogP-2.58
Rot. Bonds

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

lithium (7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate (PubChem CID 101230594) has the molecular formula C9H14LiNO2 and a molecular weight of 175.16 g/mol. Its IUPAC name is lithium (7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate.

Molecular Properties

Compound Namelithium (7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate
PubChem CID101230594
Molecular FormulaC9H14LiNO2
Molecular Weight175.16 g/mol
Exact Mass175.12
IUPAC Namelithium (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.[Li+]
InChIInChI=1S/C9H15NO2.Li/c1-8(2)6-10-7(11)4-5-9(10,3)12-8;/h4,11H,5-6H2,1-3H3;/q;+1/p-1/t9-;/m1./s1
InChIKeyZCCGIPPIXYSVRR-SBSPUUFOSA-M
XLogP-2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.16
LogP ≤ 5-2.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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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-olate
CID 100977670
(7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-ol
CID 100977671
lithium (3S,7aR)-7a-methyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-olate
CID 101225110
lithium (3R,7aS)-3-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate
CID 101337694

Frequently Asked Questions

What is the IUPAC name of lithium (7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate?
The IUPAC name of lithium (7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate (CID 101230594) is lithium (7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate.
What is the SMILES notation for lithium (7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate?
The canonical SMILES for lithium (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.[Li+].
What is the InChIKey of lithium (7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate?
The InChIKey is ZCCGIPPIXYSVRR-SBSPUUFOSA-M. The full InChI is InChI=1S/C9H15NO2.Li/c1-8(2)6-10-7(11)4-5-9(10,3)12-8;/h4,11H,5-6H2,1-3H3;/q;+1/p-1/t9-;/m1./s1.
What are the key properties of lithium (7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate?
lithium (7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate has a molecular weight of 175.16 g/mol, XLogP of -2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (7aR)-2,2,7a-trimethyl-3,7-dihydropyrrolo[2,1-b][1,3]oxazol-5-olate is sourced from PubChem (CID 101230594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).