(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-hydroxyphenyl)phenyl]butan-1-one

C20H23FN2O2 — CID 10382757

IUPAC(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-hydroxyphenyl)phenyl]butan-1-one
SMILESC[C@@H](c1ccc(-c2cccc(O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C20H23FN2O2/c1-13(19(22)20(25)23-10-9-17(21)12-23)14-5-7-15(8-6-14)16-3-2-4-18(24)11-16/h2-8,11,13,17,19,24H,9-10,12,22H2,1H3/t13-,17-,19-/m0/s1
InChIKeyDHBRIRYRXKIOJB-IXDGSTSKSA-N
MW342.41 g/mol
LogP3.06
Rot. Bonds4

About (2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-hydroxyphenyl)phenyl]butan-1-one

(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-hydroxyphenyl)phenyl]butan-1-one (PubChem CID 10382757) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is (2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-hydroxyphenyl)phenyl]butan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-hydroxyphenyl)phenyl]butan-1-one
PubChem CID10382757
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-hydroxyphenyl)phenyl]butan-1-one
SMILESC[C@@H](c1ccc(-c2cccc(O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C20H23FN2O2/c1-13(19(22)20(25)23-10-9-17(21)12-23)14-5-7-15(8-6-14)16-3-2-4-18(24)11-16/h2-8,11,13,17,19,24H,9-10,12,22H2,1H3/t13-,17-,19-/m0/s1
InChIKeyDHBRIRYRXKIOJB-IXDGSTSKSA-N
XLogP3.06
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 11777801
5-[4-[(2S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one
CID 67553024
3-[3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid
CID 135518358
(3S)-2-amino-3-(3,5-difluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 67554893
(2S,3S)-2-amino-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 23645600
5-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-(4-fluorophenyl)pyridin-2-one
CID 23645425
3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutanoic acid
CID 67555992
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-pyridin-3-ylphenyl)butan-2-yl]azanium
CID 91895814
(3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 67554836
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methylsulfonylphenyl)phenyl]-1-oxobutan-2-yl]azanium
CID 91895835
(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-7-yl)phenyl]butanamide
CID 11720810
[(2S,3S)-3-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
CID 91895737

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-hydroxyphenyl)phenyl]butan-1-one?
The IUPAC name of (2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-hydroxyphenyl)phenyl]butan-1-one (CID 10382757) is (2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-hydroxyphenyl)phenyl]butan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-hydroxyphenyl)phenyl]butan-1-one?
The canonical SMILES for (2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-hydroxyphenyl)phenyl]butan-1-one is C[C@@H](c1ccc(-c2cccc(O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of (2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-hydroxyphenyl)phenyl]butan-1-one?
The InChIKey is DHBRIRYRXKIOJB-IXDGSTSKSA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-13(19(22)20(25)23-10-9-17(21)12-23)14-5-7-15(8-6-14)16-3-2-4-18(24)11-16/h2-8,11,13,17,19,24H,9-10,12,22H2,1H3/t13-,17-,19-/m0/s1.
What are the key properties of (2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-hydroxyphenyl)phenyl]butan-1-one?
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-hydroxyphenyl)phenyl]butan-1-one has a molecular weight of 342.41 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-hydroxyphenyl)phenyl]butan-1-one is sourced from PubChem (CID 10382757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).