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

C22H27FN2O5 — CID 58289512

IUPAC[(1R,3S,6R,8aR)-3-methoxycarbonyl-5-oxo-6-propan-2-yl-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]2CC[C@H](C(C)C)C(=O)N21
InChIInChI=1S/C22H27FN2O5/c1-12(2)14-7-8-17-19(9-18(21(27)29-3)25(17)20(14)26)30-22(28)24-10-13-5-4-6-16(23)15(13)11-24/h4-6,12,14,17-19H,7-11H2,1-3H3/t14-,17-,18+,19-/m1/s1
InChIKeyOGNYVPWOZRDXLB-DQEVTTJGSA-N
MW418.47 g/mol
LogP2.86
Rot. Bonds3

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

[(1R,3S,6R,8aR)-3-methoxycarbonyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 58289512) has the molecular formula C22H27FN2O5 and a molecular weight of 418.47 g/mol. Its IUPAC name is [(1R,3S,6R,8aR)-3-methoxycarbonyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(1R,3S,6R,8aR)-3-methoxycarbonyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID58289512
Molecular FormulaC22H27FN2O5
Molecular Weight418.47 g/mol
Exact Mass418.19
IUPAC Name[(1R,3S,6R,8aR)-3-methoxycarbonyl-5-oxo-6-propan-2-yl-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]2CC[C@H](C(C)C)C(=O)N21
InChIInChI=1S/C22H27FN2O5/c1-12(2)14-7-8-17-19(9-18(21(27)29-3)25(17)20(14)26)30-22(28)24-10-13-5-4-6-16(23)15(13)11-24/h4-6,12,14,17-19H,7-11H2,1-3H3/t14-,17-,18+,19-/m1/s1
InChIKeyOGNYVPWOZRDXLB-DQEVTTJGSA-N
XLogP2.86
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,6R,8aR)-3-methoxycarbonyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(1R,3S,6R,8aR)-3-methoxycarbonyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 58289512) is [(1R,3S,6R,8aR)-3-methoxycarbonyl-5-oxo-6-propan-2-yl-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,6R,8aR)-3-methoxycarbonyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(1R,3S,6R,8aR)-3-methoxycarbonyl-5-oxo-6-propan-2-yl-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]2CC[C@H](C(C)C)C(=O)N21.
What is the InChIKey of [(1R,3S,6R,8aR)-3-methoxycarbonyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is OGNYVPWOZRDXLB-DQEVTTJGSA-N. The full InChI is InChI=1S/C22H27FN2O5/c1-12(2)14-7-8-17-19(9-18(21(27)29-3)25(17)20(14)26)30-22(28)24-10-13-5-4-6-16(23)15(13)11-24/h4-6,12,14,17-19H,7-11H2,1-3H3/t14-,17-,18+,19-/m1/s1.
What are the key properties of [(1R,3S,6R,8aR)-3-methoxycarbonyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
[(1R,3S,6R,8aR)-3-methoxycarbonyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,6R,8aR)-3-methoxycarbonyl-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 58289512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).