[(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,4-difluorocyclohexyl)methanone

C14H22F2N2O — CID 99854792

IUPAC[(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,4-difluorocyclohexyl)methanone
SMILESN[C@@H]1CC[C@@H]2CN(C(=O)C3CCC(F)(F)CC3)C[C@H]21
InChIInChI=1S/C14H22F2N2O/c15-14(16)5-3-9(4-6-14)13(19)18-7-10-1-2-12(17)11(10)8-18/h9-12H,1-8,17H2/t10-,11-,12-/m1/s1
InChIKeyHGEGSWQJHZJXLK-IJLUTSLNSA-N
MW272.34 g/mol
LogP2.01
Rot. Bonds1

About [(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,4-difluorocyclohexyl)methanone

[(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,4-difluorocyclohexyl)methanone (PubChem CID 99854792) has the molecular formula C14H22F2N2O and a molecular weight of 272.34 g/mol. Its IUPAC name is [(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,4-difluorocyclohexyl)methanone.

Molecular Properties

Compound Name[(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,4-difluorocyclohexyl)methanone
PubChem CID99854792
Molecular FormulaC14H22F2N2O
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name[(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,4-difluorocyclohexyl)methanone
SMILESN[C@@H]1CC[C@@H]2CN(C(=O)C3CCC(F)(F)CC3)C[C@H]21
InChIInChI=1S/C14H22F2N2O/c15-14(16)5-3-9(4-6-14)13(19)18-7-10-1-2-12(17)11(10)8-18/h9-12H,1-8,17H2/t10-,11-,12-/m1/s1
InChIKeyHGEGSWQJHZJXLK-IJLUTSLNSA-N
XLogP2.01
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,4-difluorocyclohexyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,4-difluorocyclohexyl)methanone?
The IUPAC name of [(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,4-difluorocyclohexyl)methanone (CID 99854792) is [(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,4-difluorocyclohexyl)methanone.
What is the SMILES notation for [(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,4-difluorocyclohexyl)methanone?
The canonical SMILES for [(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,4-difluorocyclohexyl)methanone is N[C@@H]1CC[C@@H]2CN(C(=O)C3CCC(F)(F)CC3)C[C@H]21.
What is the InChIKey of [(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,4-difluorocyclohexyl)methanone?
The InChIKey is HGEGSWQJHZJXLK-IJLUTSLNSA-N. The full InChI is InChI=1S/C14H22F2N2O/c15-14(16)5-3-9(4-6-14)13(19)18-7-10-1-2-12(17)11(10)8-18/h9-12H,1-8,17H2/t10-,11-,12-/m1/s1.
What are the key properties of [(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,4-difluorocyclohexyl)methanone?
[(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,4-difluorocyclohexyl)methanone has a molecular weight of 272.34 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,4-difluorocyclohexyl)methanone is sourced from PubChem (CID 99854792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).