[(1R,3S,8aR)-3-methoxycarbonyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C19H21FN2O5 — CID 58289530

IUPAC[(1R,3S,8aR)-3-methoxycarbonyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)[C@H]2CCCC(=O)N21
InChIInChI=1S/C19H21FN2O5/c1-26-18(24)15-8-16(14-6-3-7-17(23)22(14)15)27-19(25)21-9-11-4-2-5-13(20)12(11)10-21/h2,4-5,14-16H,3,6-10H2,1H3/t14-,15+,16-/m1/s1
InChIKeySKAGJFBICVRQJN-OWCLPIDISA-N
MW376.38 g/mol
LogP1.97
Rot. Bonds2

About [(1R,3S,8aR)-3-methoxycarbonyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(1R,3S,8aR)-3-methoxycarbonyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 58289530) has the molecular formula C19H21FN2O5 and a molecular weight of 376.38 g/mol. Its IUPAC name is [(1R,3S,8aR)-3-methoxycarbonyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(1R,3S,8aR)-3-methoxycarbonyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID58289530
Molecular FormulaC19H21FN2O5
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name[(1R,3S,8aR)-3-methoxycarbonyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)[C@H]2CCCC(=O)N21
InChIInChI=1S/C19H21FN2O5/c1-26-18(24)15-8-16(14-6-3-7-17(23)22(14)15)27-19(25)21-9-11-4-2-5-13(20)12(11)10-21/h2,4-5,14-16H,3,6-10H2,1H3/t14-,15+,16-/m1/s1
InChIKeySKAGJFBICVRQJN-OWCLPIDISA-N
XLogP1.97
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,8aR)-3-methoxycarbonyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(1R,3S,8aR)-3-methoxycarbonyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 58289530) is [(1R,3S,8aR)-3-methoxycarbonyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(1R,3S,8aR)-3-methoxycarbonyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(1R,3S,8aR)-3-methoxycarbonyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)[C@H]2CCCC(=O)N21.
What is the InChIKey of [(1R,3S,8aR)-3-methoxycarbonyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is SKAGJFBICVRQJN-OWCLPIDISA-N. The full InChI is InChI=1S/C19H21FN2O5/c1-26-18(24)15-8-16(14-6-3-7-17(23)22(14)15)27-19(25)21-9-11-4-2-5-13(20)12(11)10-21/h2,4-5,14-16H,3,6-10H2,1H3/t14-,15+,16-/m1/s1.
What are the key properties of [(1R,3S,8aR)-3-methoxycarbonyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
[(1R,3S,8aR)-3-methoxycarbonyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 376.38 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,8aR)-3-methoxycarbonyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 58289530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).