3-methyl-3-pyrrolidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one

C18H27NO — CID 79056346

IUPAC3-methyl-3-pyrrolidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one
SMILESCc1cc(C)c(CC(=O)C(C)(C)N2CCCC2)c(C)c1
InChIInChI=1S/C18H27NO/c1-13-10-14(2)16(15(3)11-13)12-17(20)18(4,5)19-8-6-7-9-19/h10-11H,6-9,12H2,1-5H3
InChIKeyPXMCMPWMPLCMAG-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.60
Rot. Bonds4

About 3-methyl-3-pyrrolidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one

3-methyl-3-pyrrolidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one (PubChem CID 79056346) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 3-methyl-3-pyrrolidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one.

Molecular Properties

Compound Name3-methyl-3-pyrrolidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one
PubChem CID79056346
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name3-methyl-3-pyrrolidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one
SMILESCc1cc(C)c(CC(=O)C(C)(C)N2CCCC2)c(C)c1
InChIInChI=1S/C18H27NO/c1-13-10-14(2)16(15(3)11-13)12-17(20)18(4,5)19-8-6-7-9-19/h10-11H,6-9,12H2,1-5H3
InChIKeyPXMCMPWMPLCMAG-UHFFFAOYSA-N
XLogP3.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-pyrrolidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one?
The IUPAC name of 3-methyl-3-pyrrolidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one (CID 79056346) is 3-methyl-3-pyrrolidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one.
What is the SMILES notation for 3-methyl-3-pyrrolidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one?
The canonical SMILES for 3-methyl-3-pyrrolidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one is Cc1cc(C)c(CC(=O)C(C)(C)N2CCCC2)c(C)c1.
What is the InChIKey of 3-methyl-3-pyrrolidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one?
The InChIKey is PXMCMPWMPLCMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-13-10-14(2)16(15(3)11-13)12-17(20)18(4,5)19-8-6-7-9-19/h10-11H,6-9,12H2,1-5H3.
What are the key properties of 3-methyl-3-pyrrolidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one?
3-methyl-3-pyrrolidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one has a molecular weight of 273.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-pyrrolidin-1-yl-1-(2,4,6-trimethylphenyl)butan-2-one is sourced from PubChem (CID 79056346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).