1-[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-chloro-4-fluorophenyl)ethanone

C16H19ClFNO2 — CID 110126574

IUPAC1-[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-chloro-4-fluorophenyl)ethanone
SMILESCOC1C[C@@H]2CN(C(=O)Cc3ccc(F)c(Cl)c3)C[C@@H]2C1
InChIInChI=1S/C16H19ClFNO2/c1-21-13-6-11-8-19(9-12(11)7-13)16(20)5-10-2-3-15(18)14(17)4-10/h2-4,11-13H,5-9H2,1H3/t11-,12+,13?
InChIKeyMHNGGJPCJIJHAA-FUNVUKJBSA-N
MW311.78 g/mol
LogP2.90
Rot. Bonds3

About 1-[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-chloro-4-fluorophenyl)ethanone

1-[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-chloro-4-fluorophenyl)ethanone (PubChem CID 110126574) has the molecular formula C16H19ClFNO2 and a molecular weight of 311.78 g/mol. Its IUPAC name is 1-[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-chloro-4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-chloro-4-fluorophenyl)ethanone
PubChem CID110126574
Molecular FormulaC16H19ClFNO2
Molecular Weight311.78 g/mol
Exact Mass311.11
IUPAC Name1-[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-chloro-4-fluorophenyl)ethanone
SMILESCOC1C[C@@H]2CN(C(=O)Cc3ccc(F)c(Cl)c3)C[C@@H]2C1
InChIInChI=1S/C16H19ClFNO2/c1-21-13-6-11-8-19(9-12(11)7-13)16(20)5-10-2-3-15(18)14(17)4-10/h2-4,11-13H,5-9H2,1H3/t11-,12+,13?
InChIKeyMHNGGJPCJIJHAA-FUNVUKJBSA-N
XLogP2.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-chloro-4-fluorophenyl)ethanone?
The IUPAC name of 1-[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-chloro-4-fluorophenyl)ethanone (CID 110126574) is 1-[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-chloro-4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-chloro-4-fluorophenyl)ethanone?
The canonical SMILES for 1-[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-chloro-4-fluorophenyl)ethanone is COC1C[C@@H]2CN(C(=O)Cc3ccc(F)c(Cl)c3)C[C@@H]2C1.
What is the InChIKey of 1-[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-chloro-4-fluorophenyl)ethanone?
The InChIKey is MHNGGJPCJIJHAA-FUNVUKJBSA-N. The full InChI is InChI=1S/C16H19ClFNO2/c1-21-13-6-11-8-19(9-12(11)7-13)16(20)5-10-2-3-15(18)14(17)4-10/h2-4,11-13H,5-9H2,1H3/t11-,12+,13?.
What are the key properties of 1-[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-chloro-4-fluorophenyl)ethanone?
1-[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-chloro-4-fluorophenyl)ethanone has a molecular weight of 311.78 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3-chloro-4-fluorophenyl)ethanone is sourced from PubChem (CID 110126574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).