methyl (3R,10bS)-10-fluoro-3-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxylate

C15H18FNO2 — CID 164868429

IUPACmethyl (3R,10bS)-10-fluoro-3-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxylate
SMILESCOC(=O)c1cc(F)c2c(c1)CCN1[C@H](C)CC[C@@H]21
InChIInChI=1S/C15H18FNO2/c1-9-3-4-13-14-10(5-6-17(9)13)7-11(8-12(14)16)15(18)19-2/h7-9,13H,3-6H2,1-2H3/t9-,13+/m1/s1
InChIKeyUOPWSEIWUCNXIJ-RNCFNFMXSA-N
MW263.31 g/mol
LogP2.69
Rot. Bonds1

About methyl (3R,10bS)-10-fluoro-3-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxylate

methyl (3R,10bS)-10-fluoro-3-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxylate (PubChem CID 164868429) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is methyl (3R,10bS)-10-fluoro-3-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl (3R,10bS)-10-fluoro-3-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxylate
PubChem CID164868429
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Namemethyl (3R,10bS)-10-fluoro-3-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxylate
SMILESCOC(=O)c1cc(F)c2c(c1)CCN1[C@H](C)CC[C@@H]21
InChIInChI=1S/C15H18FNO2/c1-9-3-4-13-14-10(5-6-17(9)13)7-11(8-12(14)16)15(18)19-2/h7-9,13H,3-6H2,1-2H3/t9-,13+/m1/s1
InChIKeyUOPWSEIWUCNXIJ-RNCFNFMXSA-N
XLogP2.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,10bS)-10-fluoro-3-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxylate?
The IUPAC name of methyl (3R,10bS)-10-fluoro-3-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxylate (CID 164868429) is methyl (3R,10bS)-10-fluoro-3-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxylate.
What is the SMILES notation for methyl (3R,10bS)-10-fluoro-3-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxylate?
The canonical SMILES for methyl (3R,10bS)-10-fluoro-3-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxylate is COC(=O)c1cc(F)c2c(c1)CCN1[C@H](C)CC[C@@H]21.
What is the InChIKey of methyl (3R,10bS)-10-fluoro-3-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxylate?
The InChIKey is UOPWSEIWUCNXIJ-RNCFNFMXSA-N. The full InChI is InChI=1S/C15H18FNO2/c1-9-3-4-13-14-10(5-6-17(9)13)7-11(8-12(14)16)15(18)19-2/h7-9,13H,3-6H2,1-2H3/t9-,13+/m1/s1.
What are the key properties of methyl (3R,10bS)-10-fluoro-3-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxylate?
methyl (3R,10bS)-10-fluoro-3-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxylate has a molecular weight of 263.31 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,10bS)-10-fluoro-3-methyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline-8-carboxylate is sourced from PubChem (CID 164868429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).