2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate

C18H21F2NO4 — CID 59519859

IUPAC2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CCC(F)(F)[C@H]2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H21F2NO4/c1-2-24-16(22)15-13-8-9-18(19,20)14(13)10-21(15)17(23)25-11-12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3/t13-,14-,15-/m0/s1
InChIKeyYLOPDALMJMDJEG-KKUMJFAQSA-N
MW353.37 g/mol
LogP3.23
Rot. Bonds4

About 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate

2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate (PubChem CID 59519859) has the molecular formula C18H21F2NO4 and a molecular weight of 353.37 g/mol. Its IUPAC name is 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
PubChem CID59519859
Molecular FormulaC18H21F2NO4
Molecular Weight353.37 g/mol
Exact Mass353.14
IUPAC Name2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CCC(F)(F)[C@H]2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H21F2NO4/c1-2-24-16(22)15-13-8-9-18(19,20)14(13)10-21(15)17(23)25-11-12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3/t13-,14-,15-/m0/s1
InChIKeyYLOPDALMJMDJEG-KKUMJFAQSA-N
XLogP3.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[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-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884617
Benzyl 1-acetyl-2-(3-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884675
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
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 10927235
2-O-benzyl 1-O-tert-butyl (2S)-4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate
CID 11727918
1-[(Benzyloxy)carbonyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 21922655

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate?
The IUPAC name of 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate (CID 59519859) is 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate is CCOC(=O)[C@@H]1[C@H]2CCC(F)(F)[C@H]2CN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate?
The InChIKey is YLOPDALMJMDJEG-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H21F2NO4/c1-2-24-16(22)15-13-8-9-18(19,20)14(13)10-21(15)17(23)25-11-12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3/t13-,14-,15-/m0/s1.
What are the key properties of 2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate?
2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate has a molecular weight of 353.37 g/mol, XLogP of 3.23, 4 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-ethyl (3S,3aS,6aR)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 59519859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).