lithium (6R,7S,7aS)-7-ethyl-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-olate

C10H16LiNO3 — CID 138976869

IUPAClithium (6R,7S,7aS)-7-ethyl-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-olate
SMILESCC[C@H]1[C@H]2COC(C)(C)N2C(=O)[C@@H]1[O-].[Li+]
InChIInChI=1S/C10H16NO3.Li/c1-4-6-7-5-14-10(2,3)11(7)9(13)8(6)12;/h6-8H,4-5H2,1-3H3;/q-1;+1/t6-,7+,8+;/m0./s1
InChIKeyPGWSTWZGGYHJOE-HNPMAXIBSA-N
MW205.18 g/mol
LogP-3.28
Rot. Bonds1

About lithium (6R,7S,7aS)-7-ethyl-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-olate

lithium (6R,7S,7aS)-7-ethyl-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-olate (PubChem CID 138976869) has the molecular formula C10H16LiNO3 and a molecular weight of 205.18 g/mol. Its IUPAC name is lithium (6R,7S,7aS)-7-ethyl-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-olate.

Molecular Properties

Compound Namelithium (6R,7S,7aS)-7-ethyl-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-olate
PubChem CID138976869
Molecular FormulaC10H16LiNO3
Molecular Weight205.18 g/mol
Exact Mass205.13
IUPAC Namelithium (6R,7S,7aS)-7-ethyl-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-olate
SMILESCC[C@H]1[C@H]2COC(C)(C)N2C(=O)[C@@H]1[O-].[Li+]
InChIInChI=1S/C10H16NO3.Li/c1-4-6-7-5-14-10(2,3)11(7)9(13)8(6)12;/h6-8H,4-5H2,1-3H3;/q-1;+1/t6-,7+,8+;/m0./s1
InChIKeyPGWSTWZGGYHJOE-HNPMAXIBSA-N
XLogP-3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 5-3.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze lithium (6R,7S,7aS)-7-ethyl-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-olate with MolForge

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Related Compounds

(6S,7S,7aS)-7-ethyl-6-fluoro-3,3-dimethyl-hexahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414013
(7R,7aS)-7-Ethyl-3,3-dimethyl-hexahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414083
(7R,7AS)-3,3,7-Trimethyltetrahydro-3H,5H-pyrrolo[1,2-C]oxazol-5-one
CID 118414533
(6R,7S,7aS)-7-ethyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414010
(7S,7aS)-7-ethyl-6,6-difluoro-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414111
(6S,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414113
(7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414140
(6R,7S,7aS)-6-fluoro-3,3,6,7-tetramethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414157
(6R,7R,7aS)-6-fluoro-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414162
(6S,7S,7aS)-6-fluoro-7-(2-fluoroethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414202
(6R,7S,7aS)-6-fluoro-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414360
(7R,7aS)-7-(fluoromethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414393

Frequently Asked Questions

What is the IUPAC name of lithium (6R,7S,7aS)-7-ethyl-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-olate?
The IUPAC name of lithium (6R,7S,7aS)-7-ethyl-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-olate (CID 138976869) is lithium (6R,7S,7aS)-7-ethyl-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-olate.
What is the SMILES notation for lithium (6R,7S,7aS)-7-ethyl-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-olate?
The canonical SMILES for lithium (6R,7S,7aS)-7-ethyl-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-olate is CC[C@H]1[C@H]2COC(C)(C)N2C(=O)[C@@H]1[O-].[Li+].
What is the InChIKey of lithium (6R,7S,7aS)-7-ethyl-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-olate?
The InChIKey is PGWSTWZGGYHJOE-HNPMAXIBSA-N. The full InChI is InChI=1S/C10H16NO3.Li/c1-4-6-7-5-14-10(2,3)11(7)9(13)8(6)12;/h6-8H,4-5H2,1-3H3;/q-1;+1/t6-,7+,8+;/m0./s1.
What are the key properties of lithium (6R,7S,7aS)-7-ethyl-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-olate?
lithium (6R,7S,7aS)-7-ethyl-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-olate has a molecular weight of 205.18 g/mol, XLogP of -3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (6R,7S,7aS)-7-ethyl-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-olate is sourced from PubChem (CID 138976869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).