6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C11H16FNO2 — CID 142734576

IUPAC6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC=CCC1(F)CC2COC(C)(C)N2C1=O
InChIInChI=1S/C11H16FNO2/c1-4-5-11(12)6-8-7-15-10(2,3)13(8)9(11)14/h4,8H,1,5-7H2,2-3H3
InChIKeyAINJXOXTZXKMSB-UHFFFAOYSA-N
MW213.25 g/mol
LogP1.64
Rot. Bonds2

About 6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 142734576) has the molecular formula C11H16FNO2 and a molecular weight of 213.25 g/mol. Its IUPAC name is 6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID142734576
Molecular FormulaC11H16FNO2
Molecular Weight213.25 g/mol
Exact Mass213.12
IUPAC Name6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC=CCC1(F)CC2COC(C)(C)N2C1=O
InChIInChI=1S/C11H16FNO2/c1-4-5-11(12)6-8-7-15-10(2,3)13(8)9(11)14/h4,8H,1,5-7H2,2-3H3
InChIKeyAINJXOXTZXKMSB-UHFFFAOYSA-N
XLogP1.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,6S,7aR)-7a-methyl-3-propan-2-yl-6-prop-2-enyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 6711340
(6R,7aS)-6-fluoro-6-(2-fluoroethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414299
(6S,7aS)-6-ethyl-6-fluoro-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414398
(6R,7aS)-6-ethyl-6-fluoro-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414509
(6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414577
(6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 141470034
6-fluoro-6-(2-fluoroethyl)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734565
6-ethyl-6-fluoro-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734626
(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
(7S,7aS)-7-ethenylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one
CID 134968088
(1S,2R,3R,4S)-3-ethenyl-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 134982686
(3R,7aR)-3-tert-butyl-6-prop-2-enyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 135040404

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of 6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 142734576) is 6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for 6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for 6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is C=CCC1(F)CC2COC(C)(C)N2C1=O.
What is the InChIKey of 6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is AINJXOXTZXKMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO2/c1-4-5-11(12)6-8-7-15-10(2,3)13(8)9(11)14/h4,8H,1,5-7H2,2-3H3.
What are the key properties of 6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 213.25 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 142734576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).