1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[(4-fluorophenyl)methylamino]phenyl]ethanone

C19H21FN2O3 — CID 170160383

IUPAC1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[(4-fluorophenyl)methylamino]phenyl]ethanone
SMILESO=C(Cc1ccc(NCc2ccc(F)cc2)cc1)N1C[C@@H](O)[C@H](O)C1
InChIInChI=1S/C19H21FN2O3/c20-15-5-1-14(2-6-15)10-21-16-7-3-13(4-8-16)9-19(25)22-11-17(23)18(24)12-22/h1-8,17-18,21,23-24H,9-12H2/t17-,18-/m1/s1
InChIKeyVOWNJZBBCCQOML-QZTJIDSGSA-N
MW344.39 g/mol
LogP1.54
Rot. Bonds5

About 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[(4-fluorophenyl)methylamino]phenyl]ethanone

1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[(4-fluorophenyl)methylamino]phenyl]ethanone (PubChem CID 170160383) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[(4-fluorophenyl)methylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[(4-fluorophenyl)methylamino]phenyl]ethanone
PubChem CID170160383
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[(4-fluorophenyl)methylamino]phenyl]ethanone
SMILESO=C(Cc1ccc(NCc2ccc(F)cc2)cc1)N1C[C@@H](O)[C@H](O)C1
InChIInChI=1S/C19H21FN2O3/c20-15-5-1-14(2-6-15)10-21-16-7-3-13(4-8-16)9-19(25)22-11-17(23)18(24)12-22/h1-8,17-18,21,23-24H,9-12H2/t17-,18-/m1/s1
InChIKeyVOWNJZBBCCQOML-QZTJIDSGSA-N
XLogP1.54
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-chlorophenyl)methylamino]phenyl]-1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 170160022
N-[4-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]phenyl]acetamide
CID 106671076
1-(3-aminoazetidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 63753631
4-fluoro-N-[(4-fluorophenyl)methyl]aniline
CID 1133337
2-[4-(benzylamino)phenyl]-1-pyrrolidin-1-ylethanone
CID 42852689
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 1121974
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 1121972
2-[4-[(4-fluorophenyl)methylamino]phenyl]-N-phenylacetamide
CID 42852473
2-[4-(benzylamino)phenyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42852618
2-(4-fluorophenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592908
N-benzyl-2-[4-[(4-fluorophenyl)methylamino]phenyl]acetamide
CID 46045383
2-[4-[(4-chlorophenyl)methylamino]phenyl]-1-piperidin-1-ylethanone
CID 170159866

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[(4-fluorophenyl)methylamino]phenyl]ethanone?
The IUPAC name of 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[(4-fluorophenyl)methylamino]phenyl]ethanone (CID 170160383) is 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[(4-fluorophenyl)methylamino]phenyl]ethanone.
What is the SMILES notation for 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[(4-fluorophenyl)methylamino]phenyl]ethanone?
The canonical SMILES for 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[(4-fluorophenyl)methylamino]phenyl]ethanone is O=C(Cc1ccc(NCc2ccc(F)cc2)cc1)N1C[C@@H](O)[C@H](O)C1.
What is the InChIKey of 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[(4-fluorophenyl)methylamino]phenyl]ethanone?
The InChIKey is VOWNJZBBCCQOML-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H21FN2O3/c20-15-5-1-14(2-6-15)10-21-16-7-3-13(4-8-16)9-19(25)22-11-17(23)18(24)12-22/h1-8,17-18,21,23-24H,9-12H2/t17-,18-/m1/s1.
What are the key properties of 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[(4-fluorophenyl)methylamino]phenyl]ethanone?
1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[(4-fluorophenyl)methylamino]phenyl]ethanone has a molecular weight of 344.39 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-[(4-fluorophenyl)methylamino]phenyl]ethanone is sourced from PubChem (CID 170160383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).