2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone

C18H25NO3 — CID 144818736

IUPAC2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone
SMILESCC(C)(O)c1ccc(C(=O)CN2C[C@H]3CC(O)C[C@H]3C2)cc1
InChIInChI=1S/C18H25NO3/c1-18(2,22)15-5-3-12(4-6-15)17(21)11-19-9-13-7-16(20)8-14(13)10-19/h3-6,13-14,16,20,22H,7-11H2,1-2H3/t13-,14+,16?
InChIKeyZOONIPYTCZCYPJ-MZBDJJRSSA-N
MW303.40 g/mol
LogP1.80
Rot. Bonds4

About 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone

2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone (PubChem CID 144818736) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone
PubChem CID144818736
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone
SMILESCC(C)(O)c1ccc(C(=O)CN2C[C@H]3CC(O)C[C@H]3C2)cc1
InChIInChI=1S/C18H25NO3/c1-18(2,22)15-5-3-12(4-6-15)17(21)11-19-9-13-7-16(20)8-14(13)10-19/h3-6,13-14,16,20,22H,7-11H2,1-2H3/t13-,14+,16?
InChIKeyZOONIPYTCZCYPJ-MZBDJJRSSA-N
XLogP1.80
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone?
The IUPAC name of 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone (CID 144818736) is 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone.
What is the SMILES notation for 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone?
The canonical SMILES for 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone is CC(C)(O)c1ccc(C(=O)CN2C[C@H]3CC(O)C[C@H]3C2)cc1.
What is the InChIKey of 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone?
The InChIKey is ZOONIPYTCZCYPJ-MZBDJJRSSA-N. The full InChI is InChI=1S/C18H25NO3/c1-18(2,22)15-5-3-12(4-6-15)17(21)11-19-9-13-7-16(20)8-14(13)10-19/h3-6,13-14,16,20,22H,7-11H2,1-2H3/t13-,14+,16?.
What are the key properties of 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone?
2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone has a molecular weight of 303.40 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone is sourced from PubChem (CID 144818736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).