1-(3-benzylpyrrolidin-1-yl)-3-hydroxy-3-phenylbutan-1-one

C21H25NO2 — CID 110025511

IUPAC1-(3-benzylpyrrolidin-1-yl)-3-hydroxy-3-phenylbutan-1-one
SMILESCC(O)(CC(=O)N1CCC(Cc2ccccc2)C1)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-21(24,19-10-6-3-7-11-19)15-20(23)22-13-12-18(16-22)14-17-8-4-2-5-9-17/h2-11,18,24H,12-16H2,1H3
InChIKeyBABCBOFHTCIPKB-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.38
Rot. Bonds5

About 1-(3-benzylpyrrolidin-1-yl)-3-hydroxy-3-phenylbutan-1-one

1-(3-benzylpyrrolidin-1-yl)-3-hydroxy-3-phenylbutan-1-one (PubChem CID 110025511) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-(3-benzylpyrrolidin-1-yl)-3-hydroxy-3-phenylbutan-1-one.

Molecular Properties

Compound Name1-(3-benzylpyrrolidin-1-yl)-3-hydroxy-3-phenylbutan-1-one
PubChem CID110025511
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name1-(3-benzylpyrrolidin-1-yl)-3-hydroxy-3-phenylbutan-1-one
SMILESCC(O)(CC(=O)N1CCC(Cc2ccccc2)C1)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-21(24,19-10-6-3-7-11-19)15-20(23)22-13-12-18(16-22)14-17-8-4-2-5-9-17/h2-11,18,24H,12-16H2,1H3
InChIKeyBABCBOFHTCIPKB-UHFFFAOYSA-N
XLogP3.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-hydroxy-3-phenylbutan-1-one
CID 110025380
1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone
CID 166404042
3-hydroxy-3-phenyl-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 110024551
1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 166612520
1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 157265022
2-amino-1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-phenylpropan-1-one;hydrochloride
CID 120592459
(3-benzylpyrrolidin-1-yl)-cyclobutylmethanone
CID 110874334
3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724782
3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid
CID 56904595
1-[1-(3-hydroxy-3-phenylbutanoyl)piperidin-3-yl]pyrrolidin-2-one
CID 110025342
cis-(1R,2S)-2-[(3R)-3-benzylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125131885
2-amino-1-(4-benzylpiperidin-1-yl)-2-methylpentan-1-one
CID 60847519

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylpyrrolidin-1-yl)-3-hydroxy-3-phenylbutan-1-one?
The IUPAC name of 1-(3-benzylpyrrolidin-1-yl)-3-hydroxy-3-phenylbutan-1-one (CID 110025511) is 1-(3-benzylpyrrolidin-1-yl)-3-hydroxy-3-phenylbutan-1-one.
What is the SMILES notation for 1-(3-benzylpyrrolidin-1-yl)-3-hydroxy-3-phenylbutan-1-one?
The canonical SMILES for 1-(3-benzylpyrrolidin-1-yl)-3-hydroxy-3-phenylbutan-1-one is CC(O)(CC(=O)N1CCC(Cc2ccccc2)C1)c1ccccc1.
What is the InChIKey of 1-(3-benzylpyrrolidin-1-yl)-3-hydroxy-3-phenylbutan-1-one?
The InChIKey is BABCBOFHTCIPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-21(24,19-10-6-3-7-11-19)15-20(23)22-13-12-18(16-22)14-17-8-4-2-5-9-17/h2-11,18,24H,12-16H2,1H3.
What are the key properties of 1-(3-benzylpyrrolidin-1-yl)-3-hydroxy-3-phenylbutan-1-one?
1-(3-benzylpyrrolidin-1-yl)-3-hydroxy-3-phenylbutan-1-one has a molecular weight of 323.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylpyrrolidin-1-yl)-3-hydroxy-3-phenylbutan-1-one is sourced from PubChem (CID 110025511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).