(3aS,6aR)-2-benzyl-5-(4-fluorophenyl)-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-4-one

C20H18FNO — CID 69029092

IUPAC(3aS,6aR)-2-benzyl-5-(4-fluorophenyl)-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-4-one
SMILESO=C1C(c2ccc(F)cc2)=C[C@H]2CN(Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C20H18FNO/c21-17-8-6-15(7-9-17)18-10-16-12-22(13-19(16)20(18)23)11-14-4-2-1-3-5-14/h1-10,16,19H,11-13H2/t16-,19+/m0/s1
InChIKeyZTGMNDYNMGGLLM-QFBILLFUSA-N
MW307.37 g/mol
LogP3.54
Rot. Bonds3

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

(3aS,6aR)-2-benzyl-5-(4-fluorophenyl)-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-4-one (PubChem CID 69029092) has the molecular formula C20H18FNO and a molecular weight of 307.37 g/mol. Its IUPAC name is (3aS,6aR)-2-benzyl-5-(4-fluorophenyl)-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,6aR)-2-benzyl-5-(4-fluorophenyl)-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-4-one
PubChem CID69029092
Molecular FormulaC20H18FNO
Molecular Weight307.37 g/mol
Exact Mass307.14
IUPAC Name(3aS,6aR)-2-benzyl-5-(4-fluorophenyl)-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-4-one
SMILESO=C1C(c2ccc(F)cc2)=C[C@H]2CN(Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C20H18FNO/c21-17-8-6-15(7-9-17)18-10-16-12-22(13-19(16)20(18)23)11-14-4-2-1-3-5-14/h1-10,16,19H,11-13H2/t16-,19+/m0/s1
InChIKeyZTGMNDYNMGGLLM-QFBILLFUSA-N
XLogP3.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Pyrrolidine, 1-(o-benzoylbenzoyl)-
CID 208220
Alpha-D2PV
CID 33957
1-Benzyl-4-(4-oxo-4-phenylbutyl)piperidine Hydrochloride
CID 14553361
[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-phenyl-methanone
CID 1437062
1,2-Diphenyl-3-(pyrrolidin-1-yl)propan-1-one--hydrogen chloride (1/1)
CID 107346
1-Propanone, 3-[methyl(phenylmethyl)amino]-1-phenyl-, hydrochloride (1:1)
CID 3034159
N-(2-phenylethyl)-4-(4-fluorobenzoyl)piperidine
CID 10470715
(1-Benzyl-piperidin-4-yl)-(4-fluoro-phenyl)-methanone
CID 11779386
1-(4-Fluoro-phenyl)-4-(4-phenyl-piperidin-1-yl)-butan-1-one
CID 13869644
1-Benzyl-4-phenylpyrrolidin-2-one
CID 2843346
((3S,4R)-1-Methyl-4-phenyl-pyrrolidin-3-yl)-phenyl-methanone
CID 1481109
1-Phenyl-3-(3-phenylpyrrolidin-1-yl)propan-1-one hydrochloride
CID 2893444

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-benzyl-5-(4-fluorophenyl)-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-4-one?
The IUPAC name of (3aS,6aR)-2-benzyl-5-(4-fluorophenyl)-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-4-one (CID 69029092) is (3aS,6aR)-2-benzyl-5-(4-fluorophenyl)-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-4-one.
What is the SMILES notation for (3aS,6aR)-2-benzyl-5-(4-fluorophenyl)-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-4-one?
The canonical SMILES for (3aS,6aR)-2-benzyl-5-(4-fluorophenyl)-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-4-one is O=C1C(c2ccc(F)cc2)=C[C@H]2CN(Cc3ccccc3)C[C@@H]12.
What is the InChIKey of (3aS,6aR)-2-benzyl-5-(4-fluorophenyl)-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-4-one?
The InChIKey is ZTGMNDYNMGGLLM-QFBILLFUSA-N. The full InChI is InChI=1S/C20H18FNO/c21-17-8-6-15(7-9-17)18-10-16-12-22(13-19(16)20(18)23)11-14-4-2-1-3-5-14/h1-10,16,19H,11-13H2/t16-,19+/m0/s1.
What are the key properties of (3aS,6aR)-2-benzyl-5-(4-fluorophenyl)-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-4-one?
(3aS,6aR)-2-benzyl-5-(4-fluorophenyl)-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-4-one has a molecular weight of 307.37 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-benzyl-5-(4-fluorophenyl)-1,3,3a,6a-tetrahydrocyclopenta[c]pyrrol-4-one is sourced from PubChem (CID 69029092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).