6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C17H22FNO3 — CID 142734614

IUPAC6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1C2COC(C)(C)N2C(=O)C1(F)COCc1ccccc1
InChIInChI=1S/C17H22FNO3/c1-12-14-10-22-16(2,3)19(14)15(20)17(12,18)11-21-9-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3
InChIKeyLHAXBGDJLZXRTH-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.52
Rot. Bonds4

About 6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 142734614) has the molecular formula C17H22FNO3 and a molecular weight of 307.36 g/mol. Its IUPAC name is 6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID142734614
Molecular FormulaC17H22FNO3
Molecular Weight307.36 g/mol
Exact Mass307.16
IUPAC Name6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1C2COC(C)(C)N2C(=O)C1(F)COCc1ccccc1
InChIInChI=1S/C17H22FNO3/c1-12-14-10-22-16(2,3)19(14)15(20)17(12,18)11-21-9-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3
InChIKeyLHAXBGDJLZXRTH-UHFFFAOYSA-N
XLogP2.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one with MolForge

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Related Compounds

(3R,7aS)-3-Phenyltetrahydropyrrolo[1,2-c]oxazol-5(1H)-one
CID 395160
Benzyl 1-oxo-2-(propan-2-yl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 3154616
3-sec-Butyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid benzyl ester
CID 649379
(3aS,6R,7aR)-benzyl 2-isopropyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389809
3-Phenyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 500387
(1S,2R,6R,8R)-7,7-difluoro-6-methyl-1,2-bis(phenylmethoxy)-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one
CID 71505448
(1R,6S,7S,8S)-1-hydroxy-6-(2-hydroxypropan-2-yl)-7-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 134924675
(3S,7AR)-3-phenyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 1519395
(7Ar)-3-phenyltetrahydropyrrolo[1,2-c][1,3]oxazol-5(3h)-one
CID 13573804
6-Methyl-3-phenyltetrahydropyrrolo[1,2-c]oxazol-5-one
CID 14820581
ethyl (3R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 395158
2-methylpropyl (3R,6S,7R,7aS)-7-(4-fluorophenyl)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 11280948

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of 6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 142734614) is 6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for 6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for 6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is CC1C2COC(C)(C)N2C(=O)C1(F)COCc1ccccc1.
What is the InChIKey of 6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is LHAXBGDJLZXRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-12-14-10-22-16(2,3)19(14)15(20)17(12,18)11-21-9-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3.
What are the key properties of 6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 307.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3,3,7-trimethyl-6-(phenylmethoxymethyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 142734614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).