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

C15H23F2NO4 — CID 168976164

IUPAC2-O-tert-butyl 3-O-ethyl (3S,3aS,6aS)-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)OC(C)(C)C
InChIInChI=1S/C15H23F2NO4/c1-5-21-12(19)11-9-6-7-15(16,17)10(9)8-18(11)13(20)22-14(2,3)4/h9-11H,5-8H2,1-4H3/t9-,10+,11-/m0/s1
InChIKeyXDFDECRCLCZBHH-AXFHLTTASA-N
MW319.35 g/mol
LogP2.83
Rot. Bonds2

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

2-O-tert-butyl 3-O-ethyl (3S,3aS,6aS)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate (PubChem CID 168976164) has the molecular formula C15H23F2NO4 and a molecular weight of 319.35 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-ethyl (3S,3aS,6aS)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-ethyl (3S,3aS,6aS)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
PubChem CID168976164
Molecular FormulaC15H23F2NO4
Molecular Weight319.35 g/mol
Exact Mass319.16
IUPAC Name2-O-tert-butyl 3-O-ethyl (3S,3aS,6aS)-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)OC(C)(C)C
InChIInChI=1S/C15H23F2NO4/c1-5-21-12(19)11-9-6-7-15(16,17)10(9)8-18(11)13(20)22-14(2,3)4/h9-11H,5-8H2,1-4H3/t9-,10+,11-/m0/s1
InChIKeyXDFDECRCLCZBHH-AXFHLTTASA-N
XLogP2.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-O-tert-butyl 3-O-ethyl (3S,3aS,6aS)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate with MolForge

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Related Compounds

(3S,3aS,6aR)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 178195345
2-O-tert-butyl 3-O-ethyl (3S,3aS,6R,6aR)-6-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate;hydrochloride
CID 155858288
3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 162598969
1-O-tert-butyl 2-O-ethyl (2S,3R)-3-cyclopropylpyrrolidine-1,2-dicarboxylate
CID 11748041
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxypiperidine-1,2-dicarboxylate
CID 11184884
1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate
CID 83855010
1-O-tert-butyl 2-O-ethyl (2S,3R)-3-aminopiperidine-1,2-dicarboxylate
CID 163323409
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
1-O-tert-butyl 2-O-ethyl (2R,3R)-3-[(4-methyloxan-4-yl)methylamino]pyrrolidine-1,2-dicarboxylate
CID 124850152
1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate
CID 122199555
5-O-tert-butyl 4-O-ethyl 5-azaspiro[2.4]heptane-4,5-dicarboxylate
CID 118332036

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-ethyl (3S,3aS,6aS)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-ethyl (3S,3aS,6aS)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate (CID 168976164) is 2-O-tert-butyl 3-O-ethyl (3S,3aS,6aS)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-ethyl (3S,3aS,6aS)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-ethyl (3S,3aS,6aS)-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)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-ethyl (3S,3aS,6aS)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate?
The InChIKey is XDFDECRCLCZBHH-AXFHLTTASA-N. The full InChI is InChI=1S/C15H23F2NO4/c1-5-21-12(19)11-9-6-7-15(16,17)10(9)8-18(11)13(20)22-14(2,3)4/h9-11H,5-8H2,1-4H3/t9-,10+,11-/m0/s1.
What are the key properties of 2-O-tert-butyl 3-O-ethyl (3S,3aS,6aS)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate?
2-O-tert-butyl 3-O-ethyl (3S,3aS,6aS)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate has a molecular weight of 319.35 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-ethyl (3S,3aS,6aS)-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 168976164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).