[(6S,7aS)-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]methanol

C9H16FNO2 — CID 141470028

IUPAC[(6S,7aS)-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]methanol
SMILESCC1(C)OC[C@@H]2C[C@@](F)(CO)CN21
InChIInChI=1S/C9H16FNO2/c1-8(2)11-5-9(10,6-12)3-7(11)4-13-8/h7,12H,3-6H2,1-2H3/t7-,9-/m0/s1
InChIKeySZKQLMUCTBSHQK-CBAPKCEASA-N
MW189.23 g/mol
LogP0.53
Rot. Bonds1

About [(6S,7aS)-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]methanol

[(6S,7aS)-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]methanol (PubChem CID 141470028) has the molecular formula C9H16FNO2 and a molecular weight of 189.23 g/mol. Its IUPAC name is [(6S,7aS)-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]methanol.

Molecular Properties

Compound Name[(6S,7aS)-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]methanol
PubChem CID141470028
Molecular FormulaC9H16FNO2
Molecular Weight189.23 g/mol
Exact Mass189.12
IUPAC Name[(6S,7aS)-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]methanol
SMILESCC1(C)OC[C@@H]2C[C@@](F)(CO)CN21
InChIInChI=1S/C9H16FNO2/c1-8(2)11-5-9(10,6-12)3-7(11)4-13-8/h7,12H,3-6H2,1-2H3/t7-,9-/m0/s1
InChIKeySZKQLMUCTBSHQK-CBAPKCEASA-N
XLogP0.53
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-fluoro-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-ol
CID 123830227
6,6-Difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-ol
CID 129208685
(6R,7aS)-6-fluoro-6-(methoxymethyl)-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 141470019
(7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470029
[(6R,7aS)-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]methanol
CID 141470043
(7aR)-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-ol
CID 146621717
(7aR)-6-fluoro-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-ol
CID 154965501
[4-Fluoro-4-[(4-fluoro-1,2-dimethylpyrrolidin-2-yl)methoxymethyl]-1-methylpyrrolidin-2-yl]methanol
CID 166984362
[2-fluoro-8-(propan-2-yloxymethyl)-3,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]methanol
CID 176594031
3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-ol
CID 123749242
1-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethane-1,2-diol
CID 141470037
2-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethanol
CID 150809178

Frequently Asked Questions

What is the IUPAC name of [(6S,7aS)-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]methanol?
The IUPAC name of [(6S,7aS)-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]methanol (CID 141470028) is [(6S,7aS)-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]methanol.
What is the SMILES notation for [(6S,7aS)-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]methanol?
The canonical SMILES for [(6S,7aS)-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]methanol is CC1(C)OC[C@@H]2C[C@@](F)(CO)CN21.
What is the InChIKey of [(6S,7aS)-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]methanol?
The InChIKey is SZKQLMUCTBSHQK-CBAPKCEASA-N. The full InChI is InChI=1S/C9H16FNO2/c1-8(2)11-5-9(10,6-12)3-7(11)4-13-8/h7,12H,3-6H2,1-2H3/t7-,9-/m0/s1.
What are the key properties of [(6S,7aS)-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]methanol?
[(6S,7aS)-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]methanol has a molecular weight of 189.23 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7aS)-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]methanol is sourced from PubChem (CID 141470028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).