(3S,6S,7aR)-7a-fluoro-3,6,7,7-tetramethyl-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one

C10H16FNO2 — CID 59097288

IUPAC(3S,6S,7aR)-7a-fluoro-3,6,7,7-tetramethyl-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESC[C@@H]1C(=O)N2[C@@H](C)CO[C@@]2(F)C1(C)C
InChIInChI=1S/C10H16FNO2/c1-6-5-14-10(11)9(3,4)7(2)8(13)12(6)10/h6-7H,5H2,1-4H3/t6-,7+,10+/m0/s1
InChIKeyWVJUAILCVKQCAF-NYNCVSEMSA-N
MW201.24 g/mol
LogP1.53
Rot. Bonds

About (3S,6S,7aR)-7a-fluoro-3,6,7,7-tetramethyl-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one

(3S,6S,7aR)-7a-fluoro-3,6,7,7-tetramethyl-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 59097288) has the molecular formula C10H16FNO2 and a molecular weight of 201.24 g/mol. Its IUPAC name is (3S,6S,7aR)-7a-fluoro-3,6,7,7-tetramethyl-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,6S,7aR)-7a-fluoro-3,6,7,7-tetramethyl-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID59097288
Molecular FormulaC10H16FNO2
Molecular Weight201.24 g/mol
Exact Mass201.12
IUPAC Name(3S,6S,7aR)-7a-fluoro-3,6,7,7-tetramethyl-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESC[C@@H]1C(=O)N2[C@@H](C)CO[C@@]2(F)C1(C)C
InChIInChI=1S/C10H16FNO2/c1-6-5-14-10(11)9(3,4)7(2)8(13)12(6)10/h6-7H,5H2,1-4H3/t6-,7+,10+/m0/s1
InChIKeyWVJUAILCVKQCAF-NYNCVSEMSA-N
XLogP1.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,7aR)-7a-fluoro-3,6,7,7-tetramethyl-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3S,6S,7aR)-7a-fluoro-3,6,7,7-tetramethyl-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (CID 59097288) is (3S,6S,7aR)-7a-fluoro-3,6,7,7-tetramethyl-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3S,6S,7aR)-7a-fluoro-3,6,7,7-tetramethyl-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3S,6S,7aR)-7a-fluoro-3,6,7,7-tetramethyl-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is C[C@@H]1C(=O)N2[C@@H](C)CO[C@@]2(F)C1(C)C.
What is the InChIKey of (3S,6S,7aR)-7a-fluoro-3,6,7,7-tetramethyl-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is WVJUAILCVKQCAF-NYNCVSEMSA-N. The full InChI is InChI=1S/C10H16FNO2/c1-6-5-14-10(11)9(3,4)7(2)8(13)12(6)10/h6-7H,5H2,1-4H3/t6-,7+,10+/m0/s1.
What are the key properties of (3S,6S,7aR)-7a-fluoro-3,6,7,7-tetramethyl-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
(3S,6S,7aR)-7a-fluoro-3,6,7,7-tetramethyl-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 201.24 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7aR)-7a-fluoro-3,6,7,7-tetramethyl-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 59097288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).