1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one

C21H25NO2 — CID 166612520

IUPAC1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESCC(C)(C(=O)N1CCC(Cc2ccc(O)cc2)C1)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-21(2,18-6-4-3-5-7-18)20(24)22-13-12-17(15-22)14-16-8-10-19(23)11-9-16/h3-11,17,23H,12-15H2,1-2H3
InChIKeySYQYGXOHKGKOQV-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.76
Rot. Bonds4

About 1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one

1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one (PubChem CID 166612520) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one
PubChem CID166612520
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESCC(C)(C(=O)N1CCC(Cc2ccc(O)cc2)C1)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-21(2,18-6-4-3-5-7-18)20(24)22-13-12-17(15-22)14-16-8-10-19(23)11-9-16/h3-11,17,23H,12-15H2,1-2H3
InChIKeySYQYGXOHKGKOQV-UHFFFAOYSA-N
XLogP3.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-phenylpropan-1-one;hydrochloride
CID 120592459
1-(3-benzylpyrrolidin-1-yl)-3-hydroxy-3-phenylbutan-1-one
CID 110025511
1-(3-ethyl-4-hydroxypiperidin-1-yl)-2-methyl-2-phenylpropan-1-one
CID 114509918
1-(3-aminoazetidin-1-yl)-2-methyl-2-phenylpropan-1-one
CID 63753817
2-methyl-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-2-phenylpropan-1-one
CID 136579803
4-[(4-tert-butylphenyl)methyl]piperidine-1-carboxylic acid;4-hydroxybenzamide
CID 68972515
1-(4-amino-3-methylpiperidin-1-yl)-2-methyl-2-phenylpropan-1-one;hydrochloride
CID 119592342
2-[1-[2-(4-ethylphenyl)-2-methylpropanoyl]piperidin-4-yl]acetic acid
CID 120684662
[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 166616660
1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 157265022
4-(1,3-dihydroisoindol-2-yl)-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]butan-1-one
CID 166618263
1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone
CID 166404042

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one?
The IUPAC name of 1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one (CID 166612520) is 1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one.
What is the SMILES notation for 1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one?
The canonical SMILES for 1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one is CC(C)(C(=O)N1CCC(Cc2ccc(O)cc2)C1)c1ccccc1.
What is the InChIKey of 1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one?
The InChIKey is SYQYGXOHKGKOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-21(2,18-6-4-3-5-7-18)20(24)22-13-12-17(15-22)14-16-8-10-19(23)11-9-16/h3-11,17,23H,12-15H2,1-2H3.
What are the key properties of 1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one?
1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one has a molecular weight of 323.44 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one is sourced from PubChem (CID 166612520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).