[(3aS)-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methanol

C8H13F2NO — CID 58909054

IUPAC[(3aS)-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methanol
SMILESOCC1NCC2CC(F)(F)C[C@@H]21
InChIInChI=1S/C8H13F2NO/c9-8(10)1-5-3-11-7(4-12)6(5)2-8/h5-7,11-12H,1-4H2/t5?,6-,7?/m0/s1
InChIKeyPPDBVAKUESXGDS-HUDPQJTASA-N
MW177.19 g/mol
LogP0.61
Rot. Bonds1

About [(3aS)-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methanol

[(3aS)-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methanol (PubChem CID 58909054) has the molecular formula C8H13F2NO and a molecular weight of 177.19 g/mol. Its IUPAC name is [(3aS)-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methanol.

Molecular Properties

Compound Name[(3aS)-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methanol
PubChem CID58909054
Molecular FormulaC8H13F2NO
Molecular Weight177.19 g/mol
Exact Mass177.10
IUPAC Name[(3aS)-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methanol
SMILESOCC1NCC2CC(F)(F)C[C@@H]21
InChIInChI=1S/C8H13F2NO/c9-8(10)1-5-3-11-7(4-12)6(5)2-8/h5-7,11-12H,1-4H2/t5?,6-,7?/m0/s1
InChIKeyPPDBVAKUESXGDS-HUDPQJTASA-N
XLogP0.61
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3aS)-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methanol?
The IUPAC name of [(3aS)-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methanol (CID 58909054) is [(3aS)-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methanol.
What is the SMILES notation for [(3aS)-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methanol?
The canonical SMILES for [(3aS)-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methanol is OCC1NCC2CC(F)(F)C[C@@H]21.
What is the InChIKey of [(3aS)-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methanol?
The InChIKey is PPDBVAKUESXGDS-HUDPQJTASA-N. The full InChI is InChI=1S/C8H13F2NO/c9-8(10)1-5-3-11-7(4-12)6(5)2-8/h5-7,11-12H,1-4H2/t5?,6-,7?/m0/s1.
What are the key properties of [(3aS)-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methanol?
[(3aS)-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methanol has a molecular weight of 177.19 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS)-5,5-difluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methanol is sourced from PubChem (CID 58909054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).