2-O-benzyl 3-O-methyl (3S,3aR,5R,6aS)-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate

C17H20FNO4 — CID 141191788

IUPAC2-O-benzyl 3-O-methyl (3S,3aR,5R,6aS)-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@H](F)C[C@@H]2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H20FNO4/c1-22-16(20)15-14-8-13(18)7-12(14)9-19(15)17(21)23-10-11-5-3-2-4-6-11/h2-6,12-15H,7-10H2,1H3/t12-,13-,14-,15+/m1/s1
InChIKeyDSHPDRFDNAAHFS-TUVASFSCSA-N
MW321.35 g/mol
LogP2.54
Rot. Bonds3

About 2-O-benzyl 3-O-methyl (3S,3aR,5R,6aS)-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate

2-O-benzyl 3-O-methyl (3S,3aR,5R,6aS)-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate (PubChem CID 141191788) has the molecular formula C17H20FNO4 and a molecular weight of 321.35 g/mol. Its IUPAC name is 2-O-benzyl 3-O-methyl (3S,3aR,5R,6aS)-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 3-O-methyl (3S,3aR,5R,6aS)-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
PubChem CID141191788
Molecular FormulaC17H20FNO4
Molecular Weight321.35 g/mol
Exact Mass321.14
IUPAC Name2-O-benzyl 3-O-methyl (3S,3aR,5R,6aS)-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@H](F)C[C@@H]2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H20FNO4/c1-22-16(20)15-14-8-13(18)7-12(14)9-19(15)17(21)23-10-11-5-3-2-4-6-11/h2-6,12-15H,7-10H2,1H3/t12-,13-,14-,15+/m1/s1
InChIKeyDSHPDRFDNAAHFS-TUVASFSCSA-N
XLogP2.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-O-benzyl 3-O-methyl (3S,3aR,5R,6aS)-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate with MolForge

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Related Compounds

(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
1-(2-Acetoxy-acetyl)-3-methyl-2-oxo-octahydro-cyclopenta[b]pyrrole-4-carboxylic acid benzyl ester
CID 44359059
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
Benzyl 1-acetyl-2-(4-fluorobenzyl)pyrrolidine-2-carboxylate
CID 46884646
2-Benzyl 1-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
CID 46884738
1-(2-Acetoxy-acetyl)-2-oxo-octahydro-cyclopenta[b]pyrrole-4-carboxylic acid benzyl ester
CID 44358782
benzyl (3S,3aS,6aS)-1-(2-acetyloxyacetyl)-3-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-4-carboxylate
CID 44359057
1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21152457
6-benzyl 5-tert-butyl (6S)-5-azaspiro(2.4)heptane-5,6-dicarboxylate
CID 25324051
1-benzyl 2-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 49757938
(2S,5S)-1-Benzyloxycarbonyl-5-methyl-pyrrolidine-2-carboxylic acid
CID 69672712
(2R,4R)-1-((benzyloxy)carbonyl)-4-fluoropyrrolidine-2-carboxylic acid
CID 124461752

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 3-O-methyl (3S,3aR,5R,6aS)-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
The IUPAC name of 2-O-benzyl 3-O-methyl (3S,3aR,5R,6aS)-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate (CID 141191788) is 2-O-benzyl 3-O-methyl (3S,3aR,5R,6aS)-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 3-O-methyl (3S,3aR,5R,6aS)-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzyl 3-O-methyl (3S,3aR,5R,6aS)-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate is COC(=O)[C@@H]1[C@@H]2C[C@H](F)C[C@@H]2CN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 3-O-methyl (3S,3aR,5R,6aS)-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
The InChIKey is DSHPDRFDNAAHFS-TUVASFSCSA-N. The full InChI is InChI=1S/C17H20FNO4/c1-22-16(20)15-14-8-13(18)7-12(14)9-19(15)17(21)23-10-11-5-3-2-4-6-11/h2-6,12-15H,7-10H2,1H3/t12-,13-,14-,15+/m1/s1.
What are the key properties of 2-O-benzyl 3-O-methyl (3S,3aR,5R,6aS)-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
2-O-benzyl 3-O-methyl (3S,3aR,5R,6aS)-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate has a molecular weight of 321.35 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 3-O-methyl (3S,3aR,5R,6aS)-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 141191788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).