[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone

C11H16F2N2O — CID 129499772

IUPAC[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone
SMILESO=C(C1CNC1)N1C[C@H]2CCC(F)(F)[C@H]2C1
InChIInChI=1S/C11H16F2N2O/c12-11(13)2-1-7-5-15(6-9(7)11)10(16)8-3-14-4-8/h7-9,14H,1-6H2/t7-,9+/m1/s1
InChIKeyUBVXQVXCIJFJKU-APPZFPTMSA-N
MW230.26 g/mol
LogP0.71
Rot. Bonds1

About [(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone

[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone (PubChem CID 129499772) has the molecular formula C11H16F2N2O and a molecular weight of 230.26 g/mol. Its IUPAC name is [(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone
PubChem CID129499772
Molecular FormulaC11H16F2N2O
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone
SMILESO=C(C1CNC1)N1C[C@H]2CCC(F)(F)[C@H]2C1
InChIInChI=1S/C11H16F2N2O/c12-11(13)2-1-7-5-15(6-9(7)11)10(16)8-3-14-4-8/h7-9,14H,1-6H2/t7-,9+/m1/s1
InChIKeyUBVXQVXCIJFJKU-APPZFPTMSA-N
XLogP0.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3aS,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone
CID 129499777
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3,3-difluorocyclohexyl)methanone
CID 114226504
1-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-aminopropan-1-one
CID 129494748
(3aS,6aS)-4,4-difluoro-2,3,3a,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 96581646
azetidin-3-yl-(3-methylazetidin-1-yl)methanone
CID 164653902
azetidin-3-yl-[3-(difluoromethyl)azetidin-1-yl]methanone;hydrochloride
CID 130697519
2-[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxo-N-[(1R,2S)-2-piperazin-1-ylcyclopentyl]acetamide
CID 166271900
azetidin-3-yl-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 107219278
2-(4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetic acid;hydrochloride
CID 130628861
azetidin-3-yl-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)methanone
CID 130949562
1-[(3aR,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-aminopropan-1-one
CID 129498325
1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-aminopropan-1-one
CID 129498328

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone?
The IUPAC name of [(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone (CID 129499772) is [(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone?
The canonical SMILES for [(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone is O=C(C1CNC1)N1C[C@H]2CCC(F)(F)[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone?
The InChIKey is UBVXQVXCIJFJKU-APPZFPTMSA-N. The full InChI is InChI=1S/C11H16F2N2O/c12-11(13)2-1-7-5-15(6-9(7)11)10(16)8-3-14-4-8/h7-9,14H,1-6H2/t7-,9+/m1/s1.
What are the key properties of [(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone?
[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone has a molecular weight of 230.26 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone is sourced from PubChem (CID 129499772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).