3-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one

C14H19NO2 — CID 134930911

IUPAC3-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one
SMILESCC(O)(CC(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C14H19NO2/c1-14(17,12-7-3-2-4-8-12)11-13(16)15-9-5-6-10-15/h2-4,7-8,17H,5-6,9-11H2,1H3
InChIKeyLYIUUKQQXCNIIB-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.91
Rot. Bonds3

About 3-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one

3-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 134930911) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name3-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one
PubChem CID134930911
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one
SMILESCC(O)(CC(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C14H19NO2/c1-14(17,12-7-3-2-4-8-12)11-13(16)15-9-5-6-10-15/h2-4,7-8,17H,5-6,9-11H2,1H3
InChIKeyLYIUUKQQXCNIIB-UHFFFAOYSA-N
XLogP1.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 64814
5-Hydroxy-1-methyl-5-phenylpyrrolidin-2-one
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CID 1446465
7-(4-Hydroxyphenyl)-1-pyrrolidin-1-ylheptan-1-one
CID 10540364
7-[(R)-2-((E)-3-Hydroxy-3-methyl-4-phenyl-but-1-enyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 10287121
2-(1-hydroxycyclohexyl)-2-phenyl-N,N-dipropylacetamide
CID 236254
3H-Pyrrolizin-3-one, hexahydro-1-hydroxy-1-phenyl-, trans-
CID 3046225
3H-Pyrrolizin-3-one, hexahydro-1-hydroxy-1-phenyl-, cis-
CID 3077803
Tert-butyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 66662569
Cyclobutyl-[3-hydroxy-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
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3-hydroxy-2,2-dimethyl-3-phenyl-N-propylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 3-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one (CID 134930911) is 3-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 3-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 3-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one is CC(O)(CC(=O)N1CCCC1)c1ccccc1.
What is the InChIKey of 3-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is LYIUUKQQXCNIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-14(17,12-7-3-2-4-8-12)11-13(16)15-9-5-6-10-15/h2-4,7-8,17H,5-6,9-11H2,1H3.
What are the key properties of 3-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one?
3-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 233.31 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 134930911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).