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

C10H16F2N2O — CID 129494748

IUPAC1-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-aminopropan-1-one
SMILESNCCC(=O)N1C[C@@H]2CCC(F)(F)[C@@H]2C1
InChIInChI=1S/C10H16F2N2O/c11-10(12)3-1-7-5-14(6-8(7)10)9(15)2-4-13/h7-8H,1-6,13H2/t7-,8+/m0/s1
InChIKeyDODWAIGPLZKOGT-JGVFFNPUSA-N
MW218.25 g/mol
LogP0.84
Rot. Bonds2

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

1-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-aminopropan-1-one (PubChem CID 129494748) has the molecular formula C10H16F2N2O and a molecular weight of 218.25 g/mol. Its IUPAC name is 1-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-aminopropan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-aminopropan-1-one
PubChem CID129494748
Molecular FormulaC10H16F2N2O
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name1-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-aminopropan-1-one
SMILESNCCC(=O)N1C[C@@H]2CCC(F)(F)[C@@H]2C1
InChIInChI=1S/C10H16F2N2O/c11-10(12)3-1-7-5-14(6-8(7)10)9(15)2-4-13/h7-8H,1-6,13H2/t7-,8+/m0/s1
InChIKeyDODWAIGPLZKOGT-JGVFFNPUSA-N
XLogP0.84
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-aminopropan-1-one with MolForge

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Related Compounds

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
4-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-4-oxobutanoic acid
CID 129495078
[(3aR,6aS)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone
CID 129499772
1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(methylamino)ethanone
CID 129497455
3-amino-1-(3-hydroxyazetidin-1-yl)propan-1-one
CID 53409663
3-amino-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 16784840
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminopropan-1-one;hydrochloride
CID 119335042
3-amino-1-[4-(fluoromethyl)piperidin-1-yl]propan-1-one
CID 121200922
3-amino-1-[(3S)-3-(fluoromethyl)piperidin-1-yl]propan-1-one
CID 129494864
3-amino-1-[(3R)-3-(fluoromethyl)piperidin-1-yl]propan-1-one
CID 129494865
3-amino-1-(aziridin-1-yl)propan-1-one
CID 87106938

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-aminopropan-1-one?
The IUPAC name of 1-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-aminopropan-1-one (CID 129494748) is 1-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-aminopropan-1-one.
What is the SMILES notation for 1-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-aminopropan-1-one?
The canonical SMILES for 1-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-aminopropan-1-one is NCCC(=O)N1C[C@@H]2CCC(F)(F)[C@@H]2C1.
What is the InChIKey of 1-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-aminopropan-1-one?
The InChIKey is DODWAIGPLZKOGT-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H16F2N2O/c11-10(12)3-1-7-5-14(6-8(7)10)9(15)2-4-13/h7-8H,1-6,13H2/t7-,8+/m0/s1.
What are the key properties of 1-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-aminopropan-1-one?
1-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-aminopropan-1-one has a molecular weight of 218.25 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-aminopropan-1-one is sourced from PubChem (CID 129494748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).