(7S,7aS)-7-(2-fluoroethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

C10H16FNO2 — CID 118414672

IUPAC(7S,7aS)-7-(2-fluoroethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OC[C@@H]2[C@H](CCF)CC(=O)N21
InChIInChI=1S/C10H16FNO2/c1-10(2)12-8(6-14-10)7(3-4-11)5-9(12)13/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyOLIQKJLIFLPJTP-HTQZYQBOSA-N
MW201.24 g/mol
LogP1.33
Rot. Bonds2

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

(7S,7aS)-7-(2-fluoroethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 118414672) has the molecular formula C10H16FNO2 and a molecular weight of 201.24 g/mol. Its IUPAC name is (7S,7aS)-7-(2-fluoroethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(7S,7aS)-7-(2-fluoroethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID118414672
Molecular FormulaC10H16FNO2
Molecular Weight201.24 g/mol
Exact Mass201.12
IUPAC Name(7S,7aS)-7-(2-fluoroethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1(C)OC[C@@H]2[C@H](CCF)CC(=O)N21
InChIInChI=1S/C10H16FNO2/c1-10(2)12-8(6-14-10)7(3-4-11)5-9(12)13/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyOLIQKJLIFLPJTP-HTQZYQBOSA-N
XLogP1.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7S,7aS)-7-(2-fluoroethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (7S,7aS)-7-(2-fluoroethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 118414672) is (7S,7aS)-7-(2-fluoroethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (7S,7aS)-7-(2-fluoroethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (7S,7aS)-7-(2-fluoroethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is CC1(C)OC[C@@H]2[C@H](CCF)CC(=O)N21.
What is the InChIKey of (7S,7aS)-7-(2-fluoroethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is OLIQKJLIFLPJTP-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H16FNO2/c1-10(2)12-8(6-14-10)7(3-4-11)5-9(12)13/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of (7S,7aS)-7-(2-fluoroethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(7S,7aS)-7-(2-fluoroethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 201.24 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,7aS)-7-(2-fluoroethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 118414672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).