(3aS,8aR)-2-benzyl-1,3,3a,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-4-one

C16H21NO — CID 98010274

IUPAC(3aS,8aR)-2-benzyl-1,3,3a,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-4-one
SMILESO=C1CCCC[C@H]2CN(Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C16H21NO/c18-16-9-5-4-8-14-11-17(12-15(14)16)10-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2/t14-,15+/m0/s1
InChIKeyHUVMTUHDOBCRJI-LSDHHAIUSA-N
MW243.35 g/mol
LogP2.88
Rot. Bonds2

About (3aS,8aR)-2-benzyl-1,3,3a,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-4-one

(3aS,8aR)-2-benzyl-1,3,3a,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-4-one (PubChem CID 98010274) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is (3aS,8aR)-2-benzyl-1,3,3a,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,8aR)-2-benzyl-1,3,3a,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-4-one
PubChem CID98010274
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name(3aS,8aR)-2-benzyl-1,3,3a,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-4-one
SMILESO=C1CCCC[C@H]2CN(Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C16H21NO/c18-16-9-5-4-8-14-11-17(12-15(14)16)10-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2/t14-,15+/m0/s1
InChIKeyHUVMTUHDOBCRJI-LSDHHAIUSA-N
XLogP2.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,8aR)-2-benzyl-1,3,3a,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-4-one with MolForge

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Related Compounds

3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
CID 78090939
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
(1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one
CID 10036798
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
(5R,10R,15S)-7-benzyl-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadecan-2-one
CID 170446843
2-benzyl-1,3,3a,4,6,7,8,8a-octahydropyrrolo[3,4-d]azepin-5-one
CID 58266913
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
(3aS,7aS)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one
CID 86591295
(3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 82390798
(3aR,4S,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 98166877
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376

Frequently Asked Questions

What is the IUPAC name of (3aS,8aR)-2-benzyl-1,3,3a,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-4-one?
The IUPAC name of (3aS,8aR)-2-benzyl-1,3,3a,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-4-one (CID 98010274) is (3aS,8aR)-2-benzyl-1,3,3a,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-4-one.
What is the SMILES notation for (3aS,8aR)-2-benzyl-1,3,3a,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-4-one?
The canonical SMILES for (3aS,8aR)-2-benzyl-1,3,3a,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-4-one is O=C1CCCC[C@H]2CN(Cc3ccccc3)C[C@@H]12.
What is the InChIKey of (3aS,8aR)-2-benzyl-1,3,3a,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-4-one?
The InChIKey is HUVMTUHDOBCRJI-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H21NO/c18-16-9-5-4-8-14-11-17(12-15(14)16)10-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2/t14-,15+/m0/s1.
What are the key properties of (3aS,8aR)-2-benzyl-1,3,3a,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-4-one?
(3aS,8aR)-2-benzyl-1,3,3a,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-4-one has a molecular weight of 243.35 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aR)-2-benzyl-1,3,3a,5,6,7,8,8a-octahydrocyclohepta[c]pyrrol-4-one is sourced from PubChem (CID 98010274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).