[(1S,6R,7S,8R,8aR)-7-acetyloxy-6-fluoro-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate

C19H22FNO6 — CID 14887492

IUPAC[(1S,6R,7S,8R,8aR)-7-acetyloxy-6-fluoro-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@H]2[C@@H](OC(C)=O)CCN2C(=O)[C@@H]1F
InChIInChI=1S/C19H22FNO6/c1-11(22)26-14-8-9-21-16(14)18(25-10-13-6-4-3-5-7-13)17(27-12(2)23)15(20)19(21)24/h3-7,14-18H,8-10H2,1-2H3/t14-,15+,16+,17+,18+/m0/s1
InChIKeyVDKUPAARTZUQBE-YYWYGQEZSA-N
MW379.38 g/mol
LogP1.39
Rot. Bonds5

About [(1S,6R,7S,8R,8aR)-7-acetyloxy-6-fluoro-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate

[(1S,6R,7S,8R,8aR)-7-acetyloxy-6-fluoro-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate (PubChem CID 14887492) has the molecular formula C19H22FNO6 and a molecular weight of 379.38 g/mol. Its IUPAC name is [(1S,6R,7S,8R,8aR)-7-acetyloxy-6-fluoro-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate.

Molecular Properties

Compound Name[(1S,6R,7S,8R,8aR)-7-acetyloxy-6-fluoro-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate
PubChem CID14887492
Molecular FormulaC19H22FNO6
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name[(1S,6R,7S,8R,8aR)-7-acetyloxy-6-fluoro-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@H]2[C@@H](OC(C)=O)CCN2C(=O)[C@@H]1F
InChIInChI=1S/C19H22FNO6/c1-11(22)26-14-8-9-21-16(14)18(25-10-13-6-4-3-5-7-13)17(27-12(2)23)15(20)19(21)24/h3-7,14-18H,8-10H2,1-2H3/t14-,15+,16+,17+,18+/m0/s1
InChIKeyVDKUPAARTZUQBE-YYWYGQEZSA-N
XLogP1.39
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,6R,7S,8R,8aR)-7-acetyloxy-6-fluoro-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate with MolForge

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Related Compounds

1,7,8-Indolizinetriol, octahydro-6-(phenylmethoxy)-, triacetate (ester), 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 11101549
[(1S,6S,7R,8R,8aR)-1,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] benzoate
CID 90472062
(4S)-3-[(2R,3R,4S)-6-oxo-2-phenyl-4-(trifluoromethyl)oxane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102172049
[(1S,6R,7S,8R,8aR)-6-fluoro-7-hydroxy-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate
CID 134934779
[(1S,2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate
CID 57961435
(2S,3S,4S)-4-fluoro-3-methoxy-pyrrolidine-1,2-dicarboxylic acid dibenzyl ester
CID 68283024
dibenzyl (2R,3R,4R)-3-fluoro-4-methoxypyrrolidine-1,2-dicarboxylate
CID 68284054
2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-1-(4-fluorophenyl)-5-oxooctahydroindolizin-8-yl acetate
CID 86635996
[(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate
CID 87674349
dibenzyl (2S,3S,4S)-4-fluoro-3-prop-2-enoxypyrrolidine-1,2-dicarboxylate
CID 90020239
methyl (1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-6-carboxylate
CID 91049861
1-O-benzyl 2-O-butyl (2S,3S,4S)-4-fluoro-3-methoxypyrrolidine-1,2-dicarboxylate
CID 126641542

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7S,8R,8aR)-7-acetyloxy-6-fluoro-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate?
The IUPAC name of [(1S,6R,7S,8R,8aR)-7-acetyloxy-6-fluoro-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate (CID 14887492) is [(1S,6R,7S,8R,8aR)-7-acetyloxy-6-fluoro-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate.
What is the SMILES notation for [(1S,6R,7S,8R,8aR)-7-acetyloxy-6-fluoro-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate?
The canonical SMILES for [(1S,6R,7S,8R,8aR)-7-acetyloxy-6-fluoro-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate is CC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@H]2[C@@H](OC(C)=O)CCN2C(=O)[C@@H]1F.
What is the InChIKey of [(1S,6R,7S,8R,8aR)-7-acetyloxy-6-fluoro-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate?
The InChIKey is VDKUPAARTZUQBE-YYWYGQEZSA-N. The full InChI is InChI=1S/C19H22FNO6/c1-11(22)26-14-8-9-21-16(14)18(25-10-13-6-4-3-5-7-13)17(27-12(2)23)15(20)19(21)24/h3-7,14-18H,8-10H2,1-2H3/t14-,15+,16+,17+,18+/m0/s1.
What are the key properties of [(1S,6R,7S,8R,8aR)-7-acetyloxy-6-fluoro-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate?
[(1S,6R,7S,8R,8aR)-7-acetyloxy-6-fluoro-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate has a molecular weight of 379.38 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7S,8R,8aR)-7-acetyloxy-6-fluoro-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate is sourced from PubChem (CID 14887492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).