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

C11H18FNO2 — CID 166801089

IUPAC(6S,7S,7aS)-6-fluoro-3,3-dimethyl-7-propyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCCC[C@@H]1[C@H](F)C(=O)N2[C@@H]1COC2(C)C
InChIInChI=1S/C11H18FNO2/c1-4-5-7-8-6-15-11(2,3)13(8)10(14)9(7)12/h7-9H,4-6H2,1-3H3/t7-,8+,9-/m0/s1
InChIKeyABEAKPAHIRYBNX-YIZRAAEISA-N
MW215.27 g/mol
LogP1.72
Rot. Bonds2

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

(6S,7S,7aS)-6-fluoro-3,3-dimethyl-7-propyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 166801089) has the molecular formula C11H18FNO2 and a molecular weight of 215.27 g/mol. Its IUPAC name is (6S,7S,7aS)-6-fluoro-3,3-dimethyl-7-propyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(6S,7S,7aS)-6-fluoro-3,3-dimethyl-7-propyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID166801089
Molecular FormulaC11H18FNO2
Molecular Weight215.27 g/mol
Exact Mass215.13
IUPAC Name(6S,7S,7aS)-6-fluoro-3,3-dimethyl-7-propyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCCC[C@@H]1[C@H](F)C(=O)N2[C@@H]1COC2(C)C
InChIInChI=1S/C11H18FNO2/c1-4-5-7-8-6-15-11(2,3)13(8)10(14)9(7)12/h7-9H,4-6H2,1-3H3/t7-,8+,9-/m0/s1
InChIKeyABEAKPAHIRYBNX-YIZRAAEISA-N
XLogP1.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6S,7S,7aS)-6-fluoro-3,3-dimethyl-7-propyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (6S,7S,7aS)-6-fluoro-3,3-dimethyl-7-propyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 166801089) is (6S,7S,7aS)-6-fluoro-3,3-dimethyl-7-propyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (6S,7S,7aS)-6-fluoro-3,3-dimethyl-7-propyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (6S,7S,7aS)-6-fluoro-3,3-dimethyl-7-propyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is CCC[C@@H]1[C@H](F)C(=O)N2[C@@H]1COC2(C)C.
What is the InChIKey of (6S,7S,7aS)-6-fluoro-3,3-dimethyl-7-propyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is ABEAKPAHIRYBNX-YIZRAAEISA-N. The full InChI is InChI=1S/C11H18FNO2/c1-4-5-7-8-6-15-11(2,3)13(8)10(14)9(7)12/h7-9H,4-6H2,1-3H3/t7-,8+,9-/m0/s1.
What are the key properties of (6S,7S,7aS)-6-fluoro-3,3-dimethyl-7-propyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(6S,7S,7aS)-6-fluoro-3,3-dimethyl-7-propyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 215.27 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,7aS)-6-fluoro-3,3-dimethyl-7-propyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 166801089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).