(3S)-2-benzyl-3-methyl-5,6,7,7a-tetrahydro-3H-cyclopenta[c]pyridin-1-one

C16H19NO — CID 101352797

IUPAC(3S)-2-benzyl-3-methyl-5,6,7,7a-tetrahydro-3H-cyclopenta[c]pyridin-1-one
SMILESC[C@H]1C=C2CCCC2C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H19NO/c1-12-10-14-8-5-9-15(14)16(18)17(12)11-13-6-3-2-4-7-13/h2-4,6-7,10,12,15H,5,8-9,11H2,1H3/t12-,15?/m0/s1
InChIKeySYFCALLMDLHPIZ-SFVWDYPZSA-N
MW241.33 g/mol
LogP3.14
Rot. Bonds2

About (3S)-2-benzyl-3-methyl-5,6,7,7a-tetrahydro-3H-cyclopenta[c]pyridin-1-one

(3S)-2-benzyl-3-methyl-5,6,7,7a-tetrahydro-3H-cyclopenta[c]pyridin-1-one (PubChem CID 101352797) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is (3S)-2-benzyl-3-methyl-5,6,7,7a-tetrahydro-3H-cyclopenta[c]pyridin-1-one.

Molecular Properties

Compound Name(3S)-2-benzyl-3-methyl-5,6,7,7a-tetrahydro-3H-cyclopenta[c]pyridin-1-one
PubChem CID101352797
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name(3S)-2-benzyl-3-methyl-5,6,7,7a-tetrahydro-3H-cyclopenta[c]pyridin-1-one
SMILESC[C@H]1C=C2CCCC2C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H19NO/c1-12-10-14-8-5-9-15(14)16(18)17(12)11-13-6-3-2-4-7-13/h2-4,6-7,10,12,15H,5,8-9,11H2,1H3/t12-,15?/m0/s1
InChIKeySYFCALLMDLHPIZ-SFVWDYPZSA-N
XLogP3.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,5R)-1-benzyl-5-methyl-3-phenylpyrrolidin-2-one
CID 102599255
1-benzyl-6-methoxypiperidin-2-one
CID 10036374
(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
CID 14190975
1-benzyl-3-(2-cyclohexyl-2-oxoethyl)-5-phenylimidazolidine-2,4-dione
CID 55733318
(6S)-1-benzyl-6-(2-hydroxypropan-2-yl)piperidin-2-one
CID 101333052
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
(6S)-1-benzyl-6-propanoylpiperidin-2-one
CID 134835246
(5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-2-one
CID 10442943
4-benzyl-2,5-dimethylmorpholin-3-one
CID 123662409
(3R,4S,6R)-1-benzyl-4-hydroxy-3,6-dimethylpiperidin-2-one
CID 156527480
(1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-3,5-dione
CID 131863341

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-3-methyl-5,6,7,7a-tetrahydro-3H-cyclopenta[c]pyridin-1-one?
The IUPAC name of (3S)-2-benzyl-3-methyl-5,6,7,7a-tetrahydro-3H-cyclopenta[c]pyridin-1-one (CID 101352797) is (3S)-2-benzyl-3-methyl-5,6,7,7a-tetrahydro-3H-cyclopenta[c]pyridin-1-one.
What is the SMILES notation for (3S)-2-benzyl-3-methyl-5,6,7,7a-tetrahydro-3H-cyclopenta[c]pyridin-1-one?
The canonical SMILES for (3S)-2-benzyl-3-methyl-5,6,7,7a-tetrahydro-3H-cyclopenta[c]pyridin-1-one is C[C@H]1C=C2CCCC2C(=O)N1Cc1ccccc1.
What is the InChIKey of (3S)-2-benzyl-3-methyl-5,6,7,7a-tetrahydro-3H-cyclopenta[c]pyridin-1-one?
The InChIKey is SYFCALLMDLHPIZ-SFVWDYPZSA-N. The full InChI is InChI=1S/C16H19NO/c1-12-10-14-8-5-9-15(14)16(18)17(12)11-13-6-3-2-4-7-13/h2-4,6-7,10,12,15H,5,8-9,11H2,1H3/t12-,15?/m0/s1.
What are the key properties of (3S)-2-benzyl-3-methyl-5,6,7,7a-tetrahydro-3H-cyclopenta[c]pyridin-1-one?
(3S)-2-benzyl-3-methyl-5,6,7,7a-tetrahydro-3H-cyclopenta[c]pyridin-1-one has a molecular weight of 241.33 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-3-methyl-5,6,7,7a-tetrahydro-3H-cyclopenta[c]pyridin-1-one is sourced from PubChem (CID 101352797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).