lithium (3R,7aS)-3-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate

C9H14LiNO2 — CID 101337694

IUPAClithium (3R,7aS)-3-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate
SMILESCC(C)[C@H]1OC[C@@H]2CC=C([O-])N21.[Li+]
InChIInChI=1S/C9H15NO2.Li/c1-6(2)9-10-7(5-12-9)3-4-8(10)11;/h4,6-7,9,11H,3,5H2,1-2H3;/q;+1/p-1/t7-,9+;/m0./s1
InChIKeyJBGCRVDZFMVODX-DKXTVVGFSA-M
MW175.16 g/mol
LogP-2.72
Rot. Bonds1

About lithium (3R,7aS)-3-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate

lithium (3R,7aS)-3-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate (PubChem CID 101337694) has the molecular formula C9H14LiNO2 and a molecular weight of 175.16 g/mol. Its IUPAC name is lithium (3R,7aS)-3-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate.

Molecular Properties

Compound Namelithium (3R,7aS)-3-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate
PubChem CID101337694
Molecular FormulaC9H14LiNO2
Molecular Weight175.16 g/mol
Exact Mass175.12
IUPAC Namelithium (3R,7aS)-3-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate
SMILESCC(C)[C@H]1OC[C@@H]2CC=C([O-])N21.[Li+]
InChIInChI=1S/C9H15NO2.Li/c1-6(2)9-10-7(5-12-9)3-4-8(10)11;/h4,6-7,9,11H,3,5H2,1-2H3;/q;+1/p-1/t7-,9+;/m0./s1
InChIKeyJBGCRVDZFMVODX-DKXTVVGFSA-M
XLogP-2.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.16
LogP ≤ 5-2.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

lithium (7R,7aS)-7-ethyl-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-olate
CID 138976867
(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
(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 100977430
CID 100977430
(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
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 (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 lithium (3R,7aS)-3-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate?
The IUPAC name of lithium (3R,7aS)-3-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate (CID 101337694) is lithium (3R,7aS)-3-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate.
What is the SMILES notation for lithium (3R,7aS)-3-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate?
The canonical SMILES for lithium (3R,7aS)-3-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate is CC(C)[C@H]1OC[C@@H]2CC=C([O-])N21.[Li+].
What is the InChIKey of lithium (3R,7aS)-3-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate?
The InChIKey is JBGCRVDZFMVODX-DKXTVVGFSA-M. The full InChI is InChI=1S/C9H15NO2.Li/c1-6(2)9-10-7(5-12-9)3-4-8(10)11;/h4,6-7,9,11H,3,5H2,1-2H3;/q;+1/p-1/t7-,9+;/m0./s1.
What are the key properties of lithium (3R,7aS)-3-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate?
lithium (3R,7aS)-3-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate has a molecular weight of 175.16 g/mol, XLogP of -2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (3R,7aS)-3-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate is sourced from PubChem (CID 101337694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).