(2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one

C16H23FN2OS — CID 124688053

IUPAC(2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1C[C@H](c2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C16H23FN2OS/c1-11-9-13(12-3-5-14(17)6-4-12)10-19(11)16(20)15(18)7-8-21-2/h3-6,11,13,15H,7-10,18H2,1-2H3/t11-,13+,15-/m0/s1
InChIKeyGEKRJNOPTLMHTE-LNSITVRQSA-N
MW310.44 g/mol
LogP2.61
Rot. Bonds5

About (2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one

(2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one (PubChem CID 124688053) has the molecular formula C16H23FN2OS and a molecular weight of 310.44 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
PubChem CID124688053
Molecular FormulaC16H23FN2OS
Molecular Weight310.44 g/mol
Exact Mass310.15
IUPAC Name(2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1C[C@H](c2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C16H23FN2OS/c1-11-9-13(12-3-5-14(17)6-4-12)10-19(11)16(20)15(18)7-8-21-2/h3-6,11,13,15H,7-10,18H2,1-2H3/t11-,13+,15-/m0/s1
InChIKeyGEKRJNOPTLMHTE-LNSITVRQSA-N
XLogP2.61
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-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

(2S)-2-amino-1-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylpentan-1-one
CID 119796817
(2S)-2-amino-1-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 124688046
2-amino-1-[(2R,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]ethanone
CID 124693574
(2R)-2-amino-1-(2,5-dimethylmorpholin-4-yl)-4-methylsulfanylbutan-1-one
CID 104906985
2-fluoro-1-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 122157842
(2R)-2-amino-1-(2,4-dimethyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-1-one
CID 114085704
[4-(aminomethyl)phenyl]-[(2S,4R)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]methanone
CID 124693508
(2R)-2-amino-1-(2,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104908334
4-[(2R)-2-amino-4-methylsulfanylbutanoyl]-3-methylpiperazin-2-one
CID 104908462
4-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3-methylpiperazin-2-one
CID 63605877
[(2R,4R)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 125118087
(2S)-2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-4-methylsulfanylbutan-1-one
CID 81203478

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one (CID 124688053) is (2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one is CSCC[C@H](N)C(=O)N1C[C@H](c2ccc(F)cc2)C[C@@H]1C.
What is the InChIKey of (2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is GEKRJNOPTLMHTE-LNSITVRQSA-N. The full InChI is InChI=1S/C16H23FN2OS/c1-11-9-13(12-3-5-14(17)6-4-12)10-19(11)16(20)15(18)7-8-21-2/h3-6,11,13,15H,7-10,18H2,1-2H3/t11-,13+,15-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one?
(2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 310.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 124688053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).