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

C14H18F2N2O — CID 11777801

IUPAC(2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
SMILESC[C@@H](c1ccc(F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C14H18F2N2O/c1-9(10-2-4-11(15)5-3-10)13(17)14(19)18-7-6-12(16)8-18/h2-5,9,12-13H,6-8,17H2,1H3/t9-,12-,13-/m0/s1
InChIKeyKLLUAXNPIZSSBO-XDTLVQLUSA-N
MW268.31 g/mol
LogP1.83
Rot. Bonds3

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

(2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one (PubChem CID 11777801) has the molecular formula C14H18F2N2O and a molecular weight of 268.31 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
PubChem CID11777801
Molecular FormulaC14H18F2N2O
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
SMILESC[C@@H](c1ccc(F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C14H18F2N2O/c1-9(10-2-4-11(15)5-3-10)13(17)14(19)18-7-6-12(16)8-18/h2-5,9,12-13H,6-8,17H2,1H3/t9-,12-,13-/m0/s1
InChIKeyKLLUAXNPIZSSBO-XDTLVQLUSA-N
XLogP1.83
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-2-amino-3-(3,5-difluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 67554893
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
(2S,3S)-2-amino-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 23645600
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-hydroxyphenyl)phenyl]butan-1-one
CID 10382757
5-[4-[(2S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one
CID 67553024
3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutanoic acid
CID 67555992
(3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 67554836
2-amino-3-(4-fluorophenyl)-3-hydroxy-1-(4-methylpiperidin-1-yl)propan-1-one
CID 67501926
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
[(2S,3S)-3-[4-[acetyl(methyl)amino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
CID 23647710
[(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-(3-fluoroazetidin-1-yl)-2-[4-(4-fluorophenyl)phenyl]-N,N-dimethyl-4-oxobutanamide
CID 10023086

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
The IUPAC name of (2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one (CID 11777801) is (2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one is C[C@@H](c1ccc(F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of (2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
The InChIKey is KLLUAXNPIZSSBO-XDTLVQLUSA-N. The full InChI is InChI=1S/C14H18F2N2O/c1-9(10-2-4-11(15)5-3-10)13(17)14(19)18-7-6-12(16)8-18/h2-5,9,12-13H,6-8,17H2,1H3/t9-,12-,13-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
(2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one has a molecular weight of 268.31 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 11777801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).