(3R,3aS,8aS)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrol-4-one

C15H19NO — CID 71565216

IUPAC(3R,3aS,8aS)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrol-4-one
SMILESO=C1CCCC[C@@H]2NC[C@@H](c3ccccc3)[C@H]12
InChIInChI=1S/C15H19NO/c17-14-9-5-4-8-13-15(14)12(10-16-13)11-6-2-1-3-7-11/h1-3,6-7,12-13,15-16H,4-5,8-10H2/t12-,13-,15-/m0/s1
InChIKeyFBODYRRHMNRLID-YDHLFZDLSA-N
MW229.32 g/mol
LogP2.50
Rot. Bonds1

About (3R,3aS,8aS)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrol-4-one

(3R,3aS,8aS)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrol-4-one (PubChem CID 71565216) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is (3R,3aS,8aS)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrol-4-one.

Molecular Properties

Compound Name(3R,3aS,8aS)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrol-4-one
PubChem CID71565216
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name(3R,3aS,8aS)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrol-4-one
SMILESO=C1CCCC[C@@H]2NC[C@@H](c3ccccc3)[C@H]12
InChIInChI=1S/C15H19NO/c17-14-9-5-4-8-13-15(14)12(10-16-13)11-6-2-1-3-7-11/h1-3,6-7,12-13,15-16H,4-5,8-10H2/t12-,13-,15-/m0/s1
InChIKeyFBODYRRHMNRLID-YDHLFZDLSA-N
XLogP2.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,8aS)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrol-4-one?
The IUPAC name of (3R,3aS,8aS)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrol-4-one (CID 71565216) is (3R,3aS,8aS)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrol-4-one.
What is the SMILES notation for (3R,3aS,8aS)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrol-4-one?
The canonical SMILES for (3R,3aS,8aS)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrol-4-one is O=C1CCCC[C@@H]2NC[C@@H](c3ccccc3)[C@H]12.
What is the InChIKey of (3R,3aS,8aS)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrol-4-one?
The InChIKey is FBODYRRHMNRLID-YDHLFZDLSA-N. The full InChI is InChI=1S/C15H19NO/c17-14-9-5-4-8-13-15(14)12(10-16-13)11-6-2-1-3-7-11/h1-3,6-7,12-13,15-16H,4-5,8-10H2/t12-,13-,15-/m0/s1.
What are the key properties of (3R,3aS,8aS)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrol-4-one?
(3R,3aS,8aS)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrol-4-one has a molecular weight of 229.32 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,8aS)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrol-4-one is sourced from PubChem (CID 71565216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).