ethyl (3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

C10H15F2NO2 — CID 154555213

IUPACethyl (3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCCOC(=O)C1NC[C@H]2[C@@H]1CCC2(F)F
InChIInChI=1S/C10H15F2NO2/c1-2-15-9(14)8-6-3-4-10(11,12)7(6)5-13-8/h6-8,13H,2-5H2,1H3/t6-,7-,8?/m0/s1
InChIKeyGYVIVUKNUVXWJH-WPZUCAASSA-N
MW219.23 g/mol
LogP1.18
Rot. Bonds2

About ethyl (3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

ethyl (3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (PubChem CID 154555213) has the molecular formula C10H15F2NO2 and a molecular weight of 219.23 g/mol. Its IUPAC name is ethyl (3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
PubChem CID154555213
Molecular FormulaC10H15F2NO2
Molecular Weight219.23 g/mol
Exact Mass219.11
IUPAC Nameethyl (3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCCOC(=O)C1NC[C@H]2[C@@H]1CCC2(F)F
InChIInChI=1S/C10H15F2NO2/c1-2-15-9(14)8-6-3-4-10(11,12)7(6)5-13-8/h6-8,13H,2-5H2,1H3/t6-,7-,8?/m0/s1
InChIKeyGYVIVUKNUVXWJH-WPZUCAASSA-N
XLogP1.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S,3aS,6R,6aR)-6-hydroxy-6-methyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 59519757
ethyl (3aS,4R,6aR)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[2,3-c]pyrrole-4-carboxylate
CID 170446159
ethyl (1R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 54230986
ethyl (3S,6aR)-6-hydroxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
CID 147696078
ethyl (3S,3aS,6R,6aR)-6-amino-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
CID 178194779
ethyl 2,2-difluorocyclobutane-1-carboxylate
CID 130638255
ethyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 141191763
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
ethyl (1R,2S,5S)-3,8-diazabicyclo[3.2.1]octane-2-carboxylate
CID 150564120
ethyl 3,8-diazabicyclo[3.2.1]octane-2-carboxylate;dihydrochloride
CID 171329342
diethyl (2S,3S)-pyrrolidine-2,3-dicarboxylate
CID 99768949
ethyl (2S,3S)-3-methylpyrrolidine-2-carboxylate
CID 45115923

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (CID 154555213) is ethyl (3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is CCOC(=O)C1NC[C@H]2[C@@H]1CCC2(F)F.
What is the InChIKey of ethyl (3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is GYVIVUKNUVXWJH-WPZUCAASSA-N. The full InChI is InChI=1S/C10H15F2NO2/c1-2-15-9(14)8-6-3-4-10(11,12)7(6)5-13-8/h6-8,13H,2-5H2,1H3/t6-,7-,8?/m0/s1.
What are the key properties of ethyl (3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
ethyl (3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 219.23 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 154555213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).