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

C7H10NO2- — CID 100977668

IUPAC(3R,7aS)-3-methyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate
SMILESC[C@H]1OC[C@@H]2CC=C([O-])N21
InChIInChI=1S/C7H11NO2/c1-5-8-6(4-10-5)2-3-7(8)9/h3,5-6,9H,2,4H2,1H3/p-1/t5-,6+/m1/s1
InChIKeyKSTFQHBRASSBAX-RITPCOANSA-M
MW140.16 g/mol
LogP-0.36
Rot. Bonds

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

(3R,7aS)-3-methyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate (PubChem CID 100977668) has the molecular formula C7H10NO2- and a molecular weight of 140.16 g/mol. Its IUPAC name is (3R,7aS)-3-methyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate.

Molecular Properties

Compound Name(3R,7aS)-3-methyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate
PubChem CID100977668
Molecular FormulaC7H10NO2-
Molecular Weight140.16 g/mol
Exact Mass140.07
IUPAC Name(3R,7aS)-3-methyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate
SMILESC[C@H]1OC[C@@H]2CC=C([O-])N21
InChIInChI=1S/C7H11NO2/c1-5-8-6(4-10-5)2-3-7(8)9/h3,5-6,9H,2,4H2,1H3/p-1/t5-,6+/m1/s1
InChIKeyKSTFQHBRASSBAX-RITPCOANSA-M
XLogP-0.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.16
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(7aS)-3,3-dimethyl-5-[(trimethylsilyl)oxy]-1H,3H,7H,7aH-pyrrolo[1,2-c][1,3]oxazole
CID 131743945
(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
(3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl)oxy-trimethylsilane
CID 173601938
(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-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
lithium (3S,7aR)-3-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-olate
CID 101337692
(3S,7aR)-3-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ol
CID 101337693

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-methyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate?
The IUPAC name of (3R,7aS)-3-methyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate (CID 100977668) is (3R,7aS)-3-methyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate.
What is the SMILES notation for (3R,7aS)-3-methyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate?
The canonical SMILES for (3R,7aS)-3-methyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate is C[C@H]1OC[C@@H]2CC=C([O-])N21.
What is the InChIKey of (3R,7aS)-3-methyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate?
The InChIKey is KSTFQHBRASSBAX-RITPCOANSA-M. The full InChI is InChI=1S/C7H11NO2/c1-5-8-6(4-10-5)2-3-7(8)9/h3,5-6,9H,2,4H2,1H3/p-1/t5-,6+/m1/s1.
What are the key properties of (3R,7aS)-3-methyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate?
(3R,7aS)-3-methyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate has a molecular weight of 140.16 g/mol, XLogP of -0.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-methyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate is sourced from PubChem (CID 100977668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).