(6R,7S,7aS)-6-fluoro-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

C9H14FNO2 — CID 118414360

IUPAC(6R,7S,7aS)-6-fluoro-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@H]1[C@H]2COC(C)(C)N2C(=O)[C@@H]1F
InChIInChI=1S/C9H14FNO2/c1-5-6-4-13-9(2,3)11(6)8(12)7(5)10/h5-7H,4H2,1-3H3/t5-,6+,7+/m0/s1
InChIKeyXHBSTVITYNANMR-RRKCRQDMSA-N
MW187.21 g/mol
LogP0.94
Rot. Bonds

About (6R,7S,7aS)-6-fluoro-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

(6R,7S,7aS)-6-fluoro-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 118414360) has the molecular formula C9H14FNO2 and a molecular weight of 187.21 g/mol. Its IUPAC name is (6R,7S,7aS)-6-fluoro-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(6R,7S,7aS)-6-fluoro-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID118414360
Molecular FormulaC9H14FNO2
Molecular Weight187.21 g/mol
Exact Mass187.10
IUPAC Name(6R,7S,7aS)-6-fluoro-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@H]1[C@H]2COC(C)(C)N2C(=O)[C@@H]1F
InChIInChI=1S/C9H14FNO2/c1-5-6-4-13-9(2,3)11(6)8(12)7(5)10/h5-7H,4H2,1-3H3/t5-,6+,7+/m0/s1
InChIKeyXHBSTVITYNANMR-RRKCRQDMSA-N
XLogP0.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6R,7S,7aS)-6-fluoro-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (6R,7S,7aS)-6-fluoro-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 118414360) is (6R,7S,7aS)-6-fluoro-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (6R,7S,7aS)-6-fluoro-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (6R,7S,7aS)-6-fluoro-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is C[C@H]1[C@H]2COC(C)(C)N2C(=O)[C@@H]1F.
What is the InChIKey of (6R,7S,7aS)-6-fluoro-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is XHBSTVITYNANMR-RRKCRQDMSA-N. The full InChI is InChI=1S/C9H14FNO2/c1-5-6-4-13-9(2,3)11(6)8(12)7(5)10/h5-7H,4H2,1-3H3/t5-,6+,7+/m0/s1.
What are the key properties of (6R,7S,7aS)-6-fluoro-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(6R,7S,7aS)-6-fluoro-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 187.21 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,7aS)-6-fluoro-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 118414360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).