2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone

C18H25NO — CID 115560594

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CN2CC3CCCC3C2)c(C)c1
InChIInChI=1S/C18H25NO/c1-12-7-13(2)18(14(3)8-12)17(20)11-19-9-15-5-4-6-16(15)10-19/h7-8,15-16H,4-6,9-11H2,1-3H3
InChIKeyAKAUADVMQFGSFE-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.53
Rot. Bonds3

About 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone (PubChem CID 115560594) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone
PubChem CID115560594
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CN2CC3CCCC3C2)c(C)c1
InChIInChI=1S/C18H25NO/c1-12-7-13(2)18(14(3)8-12)17(20)11-19-9-15-5-4-6-16(15)10-19/h7-8,15-16H,4-6,9-11H2,1-3H3
InChIKeyAKAUADVMQFGSFE-UHFFFAOYSA-N
XLogP3.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone (CID 115560594) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone is Cc1cc(C)c(C(=O)CN2CC3CCCC3C2)c(C)c1.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone?
The InChIKey is AKAUADVMQFGSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-12-7-13(2)18(14(3)8-12)17(20)11-19-9-15-5-4-6-16(15)10-19/h7-8,15-16H,4-6,9-11H2,1-3H3.
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone has a molecular weight of 271.40 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone is sourced from PubChem (CID 115560594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).