1-[4-[(3R,4S)-1-benzyl-4-hydroxypyrrolidin-3-yl]phenyl]ethanone

C19H21NO2 — CID 134951863

IUPAC1-[4-[(3R,4S)-1-benzyl-4-hydroxypyrrolidin-3-yl]phenyl]ethanone
SMILESCC(=O)c1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2O)cc1
InChIInChI=1S/C19H21NO2/c1-14(21)16-7-9-17(10-8-16)18-12-20(13-19(18)22)11-15-5-3-2-4-6-15/h2-10,18-19,22H,11-13H2,1H3/t18-,19+/m0/s1
InChIKeyQPCWWGQBKAXVRT-RBUKOAKNSA-N
MW295.38 g/mol
LogP2.85
Rot. Bonds4

About 1-[4-[(3R,4S)-1-benzyl-4-hydroxypyrrolidin-3-yl]phenyl]ethanone

1-[4-[(3R,4S)-1-benzyl-4-hydroxypyrrolidin-3-yl]phenyl]ethanone (PubChem CID 134951863) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-[4-[(3R,4S)-1-benzyl-4-hydroxypyrrolidin-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3R,4S)-1-benzyl-4-hydroxypyrrolidin-3-yl]phenyl]ethanone
PubChem CID134951863
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name1-[4-[(3R,4S)-1-benzyl-4-hydroxypyrrolidin-3-yl]phenyl]ethanone
SMILESCC(=O)c1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2O)cc1
InChIInChI=1S/C19H21NO2/c1-14(21)16-7-9-17(10-8-16)18-12-20(13-19(18)22)11-15-5-3-2-4-6-15/h2-10,18-19,22H,11-13H2,1H3/t18-,19+/m0/s1
InChIKeyQPCWWGQBKAXVRT-RBUKOAKNSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-phenylpyrrolidin-3-ol
CID 12044053
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-phenylmethanone
CID 125474288
1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 75217589
1-[4-(2-phenylcyclopropyl)phenyl]ethanone
CID 4663286
1-[4-[(1R,2S)-2-phenylcyclopropyl]phenyl]ethanone
CID 10561809
(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
CID 139629969
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxamide
CID 91662836
1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea
CID 102127410
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,4S)-1-benzyl-4-hydroxypyrrolidin-3-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[(3R,4S)-1-benzyl-4-hydroxypyrrolidin-3-yl]phenyl]ethanone (CID 134951863) is 1-[4-[(3R,4S)-1-benzyl-4-hydroxypyrrolidin-3-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(3R,4S)-1-benzyl-4-hydroxypyrrolidin-3-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(3R,4S)-1-benzyl-4-hydroxypyrrolidin-3-yl]phenyl]ethanone is CC(=O)c1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2O)cc1.
What is the InChIKey of 1-[4-[(3R,4S)-1-benzyl-4-hydroxypyrrolidin-3-yl]phenyl]ethanone?
The InChIKey is QPCWWGQBKAXVRT-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H21NO2/c1-14(21)16-7-9-17(10-8-16)18-12-20(13-19(18)22)11-15-5-3-2-4-6-15/h2-10,18-19,22H,11-13H2,1H3/t18-,19+/m0/s1.
What are the key properties of 1-[4-[(3R,4S)-1-benzyl-4-hydroxypyrrolidin-3-yl]phenyl]ethanone?
1-[4-[(3R,4S)-1-benzyl-4-hydroxypyrrolidin-3-yl]phenyl]ethanone has a molecular weight of 295.38 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,4S)-1-benzyl-4-hydroxypyrrolidin-3-yl]phenyl]ethanone is sourced from PubChem (CID 134951863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).