2-ethyl-1-phenyl-2-pyrrolidin-1-ylbutan-1-one

C16H23NO — CID 79067649

IUPAC2-ethyl-1-phenyl-2-pyrrolidin-1-ylbutan-1-one
SMILESCCC(CC)(C(=O)c1ccccc1)N1CCCC1
InChIInChI=1S/C16H23NO/c1-3-16(4-2,17-12-8-9-13-17)15(18)14-10-6-5-7-11-14/h5-7,10-11H,3-4,8-9,12-13H2,1-2H3
InChIKeyPTHZEQJQLFQJSE-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.52
Rot. Bonds5

About 2-ethyl-1-phenyl-2-pyrrolidin-1-ylbutan-1-one

2-ethyl-1-phenyl-2-pyrrolidin-1-ylbutan-1-one (PubChem CID 79067649) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-ethyl-1-phenyl-2-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name2-ethyl-1-phenyl-2-pyrrolidin-1-ylbutan-1-one
PubChem CID79067649
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name2-ethyl-1-phenyl-2-pyrrolidin-1-ylbutan-1-one
SMILESCCC(CC)(C(=O)c1ccccc1)N1CCCC1
InChIInChI=1S/C16H23NO/c1-3-16(4-2,17-12-8-9-13-17)15(18)14-10-6-5-7-11-14/h5-7,10-11H,3-4,8-9,12-13H2,1-2H3
InChIKeyPTHZEQJQLFQJSE-UHFFFAOYSA-N
XLogP3.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-1-(2-fluorophenyl)-2-pyrrolidin-1-ylbutan-1-one
CID 79067259
2-(azocan-1-yl)-2-ethylbutanoic acid
CID 82238451
2-ethyl-1-(3-fluoro-4-methylphenyl)-2-pyrrolidin-1-ylbutan-1-one
CID 107128353
2-ethyl-1-(2-phenylcyclopropyl)-2-pyrrolidin-1-ylbutan-1-one
CID 116517097
2-ethyl-1-(1-methylpyrazol-3-yl)-2-pyrrolidin-1-ylbutan-1-one
CID 103130452
2-ethyl-1-(4-methoxyphenyl)-2-piperidin-1-ylpent-4-en-1-one
CID 19426102
2-phenyl-2-pyrrolidin-1-ylbutanoic acid
CID 43803457
3-ethyl-1-pyridin-2-yl-3-pyrrolidin-1-ylpentan-2-one
CID 79067494
3-(azocan-1-yl)-2,2-dimethyl-1-phenylpropan-1-one
CID 63196246
2,2-dihydroxy-1-phenylbutan-1-one
CID 57064047
1-phenyl-2,2-bis(trifluoromethyl)butan-1-one
CID 71529526
2-ethyl-1-(3-ethyltriazol-4-yl)-2-pyrrolidin-1-ylbutan-1-one
CID 114213074

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-phenyl-2-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 2-ethyl-1-phenyl-2-pyrrolidin-1-ylbutan-1-one (CID 79067649) is 2-ethyl-1-phenyl-2-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 2-ethyl-1-phenyl-2-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 2-ethyl-1-phenyl-2-pyrrolidin-1-ylbutan-1-one is CCC(CC)(C(=O)c1ccccc1)N1CCCC1.
What is the InChIKey of 2-ethyl-1-phenyl-2-pyrrolidin-1-ylbutan-1-one?
The InChIKey is PTHZEQJQLFQJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-3-16(4-2,17-12-8-9-13-17)15(18)14-10-6-5-7-11-14/h5-7,10-11H,3-4,8-9,12-13H2,1-2H3.
What are the key properties of 2-ethyl-1-phenyl-2-pyrrolidin-1-ylbutan-1-one?
2-ethyl-1-phenyl-2-pyrrolidin-1-ylbutan-1-one has a molecular weight of 245.37 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-phenyl-2-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 79067649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).