[(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

C17H20FNO5 — CID 134934779

IUPAC[(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
SMILESCC(=O)O[C@H]1CCN2C(=O)[C@H](F)[C@@H](O)[C@H](OCc3ccccc3)[C@@H]12
InChIInChI=1S/C17H20FNO5/c1-10(20)24-12-7-8-19-14(12)16(15(21)13(18)17(19)22)23-9-11-5-3-2-4-6-11/h2-6,12-16,21H,7-9H2,1H3/t12-,13+,14+,15+,16+/m0/s1
InChIKeyUNKWWVHDPPSBRH-UYJHQMFVSA-N
MW337.35 g/mol
LogP0.82
Rot. Bonds4

About [(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

[(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 (PubChem CID 134934779) has the molecular formula C17H20FNO5 and a molecular weight of 337.35 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134934779
Molecular FormulaC17H20FNO5
Molecular Weight337.35 g/mol
Exact Mass337.13
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CCN2C(=O)[C@H](F)[C@@H](O)[C@H](OCc3ccccc3)[C@@H]12
InChIInChI=1S/C17H20FNO5/c1-10(20)24-12-7-8-19-14(12)16(15(21)13(18)17(19)22)23-9-11-5-3-2-4-6-11/h2-6,12-16,21H,7-9H2,1H3/t12-,13+,14+,15+,16+/m0/s1
InChIKeyUNKWWVHDPPSBRH-UYJHQMFVSA-N
XLogP0.82
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

Benzoic acid, (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl ester
CID 451465
(6R,7R,8R,8aR)-6,7,8-trihydroxy-8a-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 122191255
(5R,6S,7S,8R,8aR)-6-fluoro-5,8-dihydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 172446212
(5R,6R,7S,8R,8aR)-6-fluoro-5,8-dihydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 172462656
(2R,3R,8aS)-3-(hydroxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 736006
(2S-(2alpha,3beta,8abeta))-(+)-Hexahydro-3-(hydroxymethyl)-8a-methyl-2-phenyl-5H-oxazolo(3,2-a)pyridin-5-one
CID 3687915
(1R,2R,7R,8aR)-8,8-difluoro-8a-hydroxy-7-methyl-1,2-bis(phenylmethoxy)-2,5,6,7-tetrahydro-1H-indolizin-3-one
CID 71505941
(1R,2R,7S,8aR)-8,8-difluoro-8a-hydroxy-7-methyl-1,2-bis(phenylmethoxy)-2,5,6,7-tetrahydro-1H-indolizin-3-one
CID 71505942
O2-Benzyl O1-tert-butyl (2S,3R,4S)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate
CID 58814955
methyl (1S,2R,3S,5R)-3-benzoyloxy-4-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 129712009
8a-ethyl-3-(hydroxymethyl)-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 359372
Benzyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 71895344

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CCN2C(=O)[C@H](F)[C@@H](O)[C@H](OCc3ccccc3)[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is UNKWWVHDPPSBRH-UYJHQMFVSA-N. The full InChI is InChI=1S/C17H20FNO5/c1-10(20)24-12-7-8-19-14(12)16(15(21)13(18)17(19)22)23-9-11-5-3-2-4-6-11/h2-6,12-16,21H,7-9H2,1H3/t12-,13+,14+,15+,16+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 337.35 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134934779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).