3-benzyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-phenylbutan-1-one

C21H25NO2 — CID 111970521

IUPAC3-benzyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CC(Cc1ccccc1)Cc1ccccc1)N1CC[C@@H](O)C1
InChIInChI=1S/C21H25NO2/c23-20-11-12-22(16-20)21(24)15-19(13-17-7-3-1-4-8-17)14-18-9-5-2-6-10-18/h1-10,19-20,23H,11-16H2/t20-/m1/s1
InChIKeyXLROKNHDQXFZEP-HXUWFJFHSA-N
MW323.44 g/mol
LogP3.07
Rot. Bonds6

About 3-benzyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-phenylbutan-1-one

3-benzyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 111970521) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-benzyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name3-benzyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID111970521
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name3-benzyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C(CC(Cc1ccccc1)Cc1ccccc1)N1CC[C@@H](O)C1
InChIInChI=1S/C21H25NO2/c23-20-11-12-22(16-20)21(24)15-19(13-17-7-3-1-4-8-17)14-18-9-5-2-6-10-18/h1-10,19-20,23H,11-16H2/t20-/m1/s1
InChIKeyXLROKNHDQXFZEP-HXUWFJFHSA-N
XLogP3.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(aminomethyl)piperidin-1-yl]-3-benzyl-4-phenylbutan-1-one
CID 119423610
(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one
CID 129471018
3-amino-1-(3-hydroxypyrrolidin-1-yl)-3-phenylpropan-1-one
CID 62941753
1-[3-(1-aminoethyl)piperidin-1-yl]-3-benzyl-4-phenylbutan-1-one;hydrochloride
CID 119595280
4-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-phenylbutan-1-one
CID 107217247
4-amino-1-(3-hydroxypyrrolidin-1-yl)-4-phenylbutan-1-one
CID 63323919
2-amino-1-(3-hydroxypyrrolidin-1-yl)-4-phenylbutan-1-one
CID 114928192
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid
CID 67757796
1-[(3R)-3-aminopyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride
CID 119411312
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 66291437
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylperoxyethanone
CID 173206552
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 66291636

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 3-benzyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-phenylbutan-1-one (CID 111970521) is 3-benzyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 3-benzyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 3-benzyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-phenylbutan-1-one is O=C(CC(Cc1ccccc1)Cc1ccccc1)N1CC[C@@H](O)C1.
What is the InChIKey of 3-benzyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is XLROKNHDQXFZEP-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25NO2/c23-20-11-12-22(16-20)21(24)15-19(13-17-7-3-1-4-8-17)14-18-9-5-2-6-10-18/h1-10,19-20,23H,11-16H2/t20-/m1/s1.
What are the key properties of 3-benzyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-phenylbutan-1-one?
3-benzyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 323.44 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 111970521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).