2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,5-dimethylphenyl)propan-1-one

C18H25NO — CID 115560638

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,5-dimethylphenyl)propan-1-one
SMILESCc1ccc(C)c(C(=O)C(C)N2CC3CCCC3C2)c1
InChIInChI=1S/C18H25NO/c1-12-7-8-13(2)17(9-12)18(20)14(3)19-10-15-5-4-6-16(15)11-19/h7-9,14-16H,4-6,10-11H2,1-3H3
InChIKeyMRWNMPPXVLOEHO-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.61
Rot. Bonds3

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

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,5-dimethylphenyl)propan-1-one (PubChem CID 115560638) 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-(2,5-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,5-dimethylphenyl)propan-1-one
PubChem CID115560638
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-(2,5-dimethylphenyl)propan-1-one
SMILESCc1ccc(C)c(C(=O)C(C)N2CC3CCCC3C2)c1
InChIInChI=1S/C18H25NO/c1-12-7-8-13(2)17(9-12)18(20)14(3)19-10-15-5-4-6-16(15)11-19/h7-9,14-16H,4-6,10-11H2,1-3H3
InChIKeyMRWNMPPXVLOEHO-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dimethylphenyl)-2-(3-hydroxypiperidin-1-yl)propan-1-one
CID 60680696
1-(2,5-dimethylphenyl)-2-(3-methoxypiperidin-1-yl)propan-1-one
CID 102960650
1-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 60680101
2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(2,5-dimethylphenyl)propan-1-one
CID 62062563
1-(2,5-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 62974335
1-(2,5-dimethylphenyl)-2-[methyl-(1-methylpiperidin-3-yl)amino]propan-1-one
CID 62547330
1-(2,4-dimethylphenyl)-2-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 171323393
1-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]piperidine-3-carboxylic acid
CID 82026423
1-[1-(2-methoxy-5-methylphenyl)-1-oxopropan-2-yl]piperidine-3-carboxylic acid
CID 82026424
2-(dimethylamino)-1-(2,5-dimethylphenyl)propan-1-one
CID 43794767
methyl 4-(cyclopropylamino)-5-(2,5-dimethylphenyl)-5-oxopentanoate
CID 82349658
1-(2,5-dimethylphenyl)-2-(oxan-4-ylsulfanyl)propan-1-one
CID 62997171

Frequently Asked Questions

What is the IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,5-dimethylphenyl)propan-1-one?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,5-dimethylphenyl)propan-1-one (CID 115560638) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,5-dimethylphenyl)propan-1-one.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,5-dimethylphenyl)propan-1-one?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,5-dimethylphenyl)propan-1-one is Cc1ccc(C)c(C(=O)C(C)N2CC3CCCC3C2)c1.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,5-dimethylphenyl)propan-1-one?
The InChIKey is MRWNMPPXVLOEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-12-7-8-13(2)17(9-12)18(20)14(3)19-10-15-5-4-6-16(15)11-19/h7-9,14-16H,4-6,10-11H2,1-3H3.
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,5-dimethylphenyl)propan-1-one?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,5-dimethylphenyl)propan-1-one has a molecular weight of 271.40 g/mol, XLogP of 3.61, 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-(2,5-dimethylphenyl)propan-1-one is sourced from PubChem (CID 115560638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).