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

C10H16FNO3 — CID 118414140

IUPAC(7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCOC[C@@H]1C(F)C(=O)N2[C@@H]1COC2(C)C
InChIInChI=1S/C10H16FNO3/c1-10(2)12-7(5-15-10)6(4-14-3)8(11)9(12)13/h6-8H,4-5H2,1-3H3/t6-,7+,8?/m0/s1
InChIKeyAFQJHAJZOPBODB-KJFJCRTCSA-N
MW217.24 g/mol
LogP0.56
Rot. Bonds2

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

(7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 118414140) has the molecular formula C10H16FNO3 and a molecular weight of 217.24 g/mol. Its IUPAC name is (7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID118414140
Molecular FormulaC10H16FNO3
Molecular Weight217.24 g/mol
Exact Mass217.11
IUPAC Name(7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCOC[C@@H]1C(F)C(=O)N2[C@@H]1COC2(C)C
InChIInChI=1S/C10H16FNO3/c1-10(2)12-7(5-15-10)6(4-14-3)8(11)9(12)13/h6-8H,4-5H2,1-3H3/t6-,7+,8?/m0/s1
InChIKeyAFQJHAJZOPBODB-KJFJCRTCSA-N
XLogP0.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 118414140) is (7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is COC[C@@H]1C(F)C(=O)N2[C@@H]1COC2(C)C.
What is the InChIKey of (7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is AFQJHAJZOPBODB-KJFJCRTCSA-N. The full InChI is InChI=1S/C10H16FNO3/c1-10(2)12-7(5-15-10)6(4-14-3)8(11)9(12)13/h6-8H,4-5H2,1-3H3/t6-,7+,8?/m0/s1.
What are the key properties of (7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 217.24 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 118414140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).