lithium (7R,7aS)-7-ethyl-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-olate

C10H16LiNO2 — CID 138976867

IUPAClithium (7R,7aS)-7-ethyl-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-olate
SMILESCC[C@@H]1C=C([O-])N2[C@@H]1COC2(C)C.[Li+]
InChIInChI=1S/C10H17NO2.Li/c1-4-7-5-9(12)11-8(7)6-13-10(11,2)3;/h5,7-8,12H,4,6H2,1-3H3;/q;+1/p-1/t7-,8-;/m1./s1
InChIKeyAZIFTIBSGPVHLZ-SCLLHFNJSA-M
MW189.18 g/mol
LogP-2.33
Rot. Bonds1

About lithium (7R,7aS)-7-ethyl-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-olate

lithium (7R,7aS)-7-ethyl-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-olate (PubChem CID 138976867) has the molecular formula C10H16LiNO2 and a molecular weight of 189.18 g/mol. Its IUPAC name is lithium (7R,7aS)-7-ethyl-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-olate.

Molecular Properties

Compound Namelithium (7R,7aS)-7-ethyl-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-olate
PubChem CID138976867
Molecular FormulaC10H16LiNO2
Molecular Weight189.18 g/mol
Exact Mass189.13
IUPAC Namelithium (7R,7aS)-7-ethyl-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-olate
SMILESCC[C@@H]1C=C([O-])N2[C@@H]1COC2(C)C.[Li+]
InChIInChI=1S/C10H17NO2.Li/c1-4-7-5-9(12)11-8(7)6-13-10(11,2)3;/h5,7-8,12H,4,6H2,1-3H3;/q;+1/p-1/t7-,8-;/m1./s1
InChIKeyAZIFTIBSGPVHLZ-SCLLHFNJSA-M
XLogP-2.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.18
LogP ≤ 5-2.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze lithium (7R,7aS)-7-ethyl-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-olate with MolForge

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Launch Full Analysis

Related Compounds

lithium (3S,7aR)-7a-methyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-olate
CID 101225110
(3S,7aR)-7a-methyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-ol
CID 101225111
lithium (3S,7aR)-3-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-olate
CID 101337692
lithium (3R,7aS)-3-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate
CID 101337694
(7R,7aS)-7-ethyl-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-ol
CID 138976868

Frequently Asked Questions

What is the IUPAC name of lithium (7R,7aS)-7-ethyl-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-olate?
The IUPAC name of lithium (7R,7aS)-7-ethyl-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-olate (CID 138976867) is lithium (7R,7aS)-7-ethyl-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-olate.
What is the SMILES notation for lithium (7R,7aS)-7-ethyl-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-olate?
The canonical SMILES for lithium (7R,7aS)-7-ethyl-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-olate is CC[C@@H]1C=C([O-])N2[C@@H]1COC2(C)C.[Li+].
What is the InChIKey of lithium (7R,7aS)-7-ethyl-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-olate?
The InChIKey is AZIFTIBSGPVHLZ-SCLLHFNJSA-M. The full InChI is InChI=1S/C10H17NO2.Li/c1-4-7-5-9(12)11-8(7)6-13-10(11,2)3;/h5,7-8,12H,4,6H2,1-3H3;/q;+1/p-1/t7-,8-;/m1./s1.
What are the key properties of lithium (7R,7aS)-7-ethyl-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-olate?
lithium (7R,7aS)-7-ethyl-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-olate has a molecular weight of 189.18 g/mol, XLogP of -2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (7R,7aS)-7-ethyl-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-olate is sourced from PubChem (CID 138976867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).