methyl (2S,3R,6S,8S)-6-fluoro-2-(fluoromethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate

C16H19F2NO2 — CID 177213257

IUPACmethyl (2S,3R,6S,8S)-6-fluoro-2-(fluoromethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
SMILESCOC(=O)[C@]12C[C@H](F)CN1[C@@H](c1ccccc1)[C@@H](CF)C2
InChIInChI=1S/C16H19F2NO2/c1-21-15(20)16-7-12(9-17)14(11-5-3-2-4-6-11)19(16)10-13(18)8-16/h2-6,12-14H,7-10H2,1H3/t12-,13+,14+,16+/m1/s1
InChIKeyQJWLBAFDALHZNL-HOSILWTGSA-N
MW295.33 g/mol
LogP2.67
Rot. Bonds3

About methyl (2S,3R,6S,8S)-6-fluoro-2-(fluoromethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate

methyl (2S,3R,6S,8S)-6-fluoro-2-(fluoromethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate (PubChem CID 177213257) has the molecular formula C16H19F2NO2 and a molecular weight of 295.33 g/mol. Its IUPAC name is methyl (2S,3R,6S,8S)-6-fluoro-2-(fluoromethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,6S,8S)-6-fluoro-2-(fluoromethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
PubChem CID177213257
Molecular FormulaC16H19F2NO2
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Namemethyl (2S,3R,6S,8S)-6-fluoro-2-(fluoromethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
SMILESCOC(=O)[C@]12C[C@H](F)CN1[C@@H](c1ccccc1)[C@@H](CF)C2
InChIInChI=1S/C16H19F2NO2/c1-21-15(20)16-7-12(9-17)14(11-5-3-2-4-6-11)19(16)10-13(18)8-16/h2-6,12-14H,7-10H2,1H3/t12-,13+,14+,16+/m1/s1
InChIKeyQJWLBAFDALHZNL-HOSILWTGSA-N
XLogP2.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (2S,3R,6S,8S)-6-fluoro-2-(fluoromethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate with MolForge

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Related Compounds

Methyl 2-(1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 374576
Diethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 286120
Methyl 2-exo-(8-benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate
CID 91800925
Methyl (1S,3S,4R)-2-((1R)-1-phenylethyl)-2-azabicyclo(2.2.1)hept-5-ene-3-carboxylate
CID 11780161
2,5-Dimethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 13814299
methyl (2S,4S,5R)-4-cyano-1-methyl-5-phenylpyrrolidine-2-carboxylate
CID 44572274
methyl (2S,4S,5R)-4-cyano-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate
CID 44572275
methyl (2S,4S,5R)-4-cyano-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
CID 44572276
methyl (2S,4S,5R)-4-cyano-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate
CID 44573186
Methyl (2S,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate
CID 118115667
methyl (2S,4R)-1-benzyl-4-fluoro-pyrrolidine-2-carboxylate
CID 154633324
methyl (2S,5S)-1-benzyl-5-(fluoromethyl)pyrrolidine-2-carboxylate
CID 53253385

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,6S,8S)-6-fluoro-2-(fluoromethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The IUPAC name of methyl (2S,3R,6S,8S)-6-fluoro-2-(fluoromethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate (CID 177213257) is methyl (2S,3R,6S,8S)-6-fluoro-2-(fluoromethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate.
What is the SMILES notation for methyl (2S,3R,6S,8S)-6-fluoro-2-(fluoromethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The canonical SMILES for methyl (2S,3R,6S,8S)-6-fluoro-2-(fluoromethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate is COC(=O)[C@]12C[C@H](F)CN1[C@@H](c1ccccc1)[C@@H](CF)C2.
What is the InChIKey of methyl (2S,3R,6S,8S)-6-fluoro-2-(fluoromethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The InChIKey is QJWLBAFDALHZNL-HOSILWTGSA-N. The full InChI is InChI=1S/C16H19F2NO2/c1-21-15(20)16-7-12(9-17)14(11-5-3-2-4-6-11)19(16)10-13(18)8-16/h2-6,12-14H,7-10H2,1H3/t12-,13+,14+,16+/m1/s1.
What are the key properties of methyl (2S,3R,6S,8S)-6-fluoro-2-(fluoromethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
methyl (2S,3R,6S,8S)-6-fluoro-2-(fluoromethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate has a molecular weight of 295.33 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,6S,8S)-6-fluoro-2-(fluoromethyl)-3-phenyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate is sourced from PubChem (CID 177213257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).