1-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]ethanone

C15H21NO — CID 91132978

IUPAC1-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]ethanone
SMILESCC(=O)C1CNCC1C1=CC=CC(C)(C)C=C1
InChIInChI=1S/C15H21NO/c1-11(17)13-9-16-10-14(13)12-5-4-7-15(2,3)8-6-12/h4-8,13-14,16H,9-10H2,1-3H3
InChIKeyBZOYRJLGRAEILO-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.49
Rot. Bonds2

About 1-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]ethanone

1-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]ethanone (PubChem CID 91132978) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]ethanone
PubChem CID91132978
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name1-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]ethanone
SMILESCC(=O)C1CNCC1C1=CC=CC(C)(C)C=C1
InChIInChI=1S/C15H21NO/c1-11(17)13-9-16-10-14(13)12-5-4-7-15(2,3)8-6-12/h4-8,13-14,16H,9-10H2,1-3H3
InChIKeyBZOYRJLGRAEILO-UHFFFAOYSA-N
XLogP2.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]ethanone (CID 91132978) is 1-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]ethanone is CC(=O)C1CNCC1C1=CC=CC(C)(C)C=C1.
What is the InChIKey of 1-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]ethanone?
The InChIKey is BZOYRJLGRAEILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-11(17)13-9-16-10-14(13)12-5-4-7-15(2,3)8-6-12/h4-8,13-14,16H,9-10H2,1-3H3.
What are the key properties of 1-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]ethanone?
1-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]ethanone has a molecular weight of 231.34 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 91132978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).