(2S,4S)-1-[(2R)-2-amino-3-benzylsulfonyl-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile

C17H22FN3O3S — CID 10135822

IUPAC(2S,4S)-1-[(2R)-2-amino-3-benzylsulfonyl-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C17H22FN3O3S/c1-17(2,25(23,24)11-12-6-4-3-5-7-12)15(20)16(22)21-10-13(18)8-14(21)9-19/h3-7,13-15H,8,10-11,20H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyAJEDXWCKIJCYQA-SOUVJXGZSA-N
MW367.45 g/mol
LogP1.17
Rot. Bonds5

About (2S,4S)-1-[(2R)-2-amino-3-benzylsulfonyl-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[(2R)-2-amino-3-benzylsulfonyl-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 10135822) has the molecular formula C17H22FN3O3S and a molecular weight of 367.45 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-amino-3-benzylsulfonyl-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2R)-2-amino-3-benzylsulfonyl-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID10135822
Molecular FormulaC17H22FN3O3S
Molecular Weight367.45 g/mol
Exact Mass367.14
IUPAC Name(2S,4S)-1-[(2R)-2-amino-3-benzylsulfonyl-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C17H22FN3O3S/c1-17(2,25(23,24)11-12-6-4-3-5-7-12)15(20)16(22)21-10-13(18)8-14(21)9-19/h3-7,13-15H,8,10-11,20H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyAJEDXWCKIJCYQA-SOUVJXGZSA-N
XLogP1.17
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-1-((R)-3-(4-fluorobenzylsulfonyl)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10112957
(2S,4S)-1-((R)-3-(4-cyanobenzylsulfonyl)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10157334
(2S,4S)-1-[(R)-2-amino-3-(biphenyl-4-ylmethanesulfonyl)-3-methyl-butyryl]-4-fluoro-pyrrolidine-2-carbonitrile
CID 10162817
(2S,4S)-1-((R)-2-amino-3-(3-(4-fluorophenyl)propylthio)-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10180260
(2S,4S)-1-((R)-2-amino-3-methyl-3-(3-phenylpropylsulfonyl)butanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10200731
(2S,4S)-1-((R)-3-(4-(trifluoromethyl)benzylthio)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10203599
(2S,4S)-1-((R)-2-amino-3-methyl-3-(phenethylthio)butanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10221723
(2S,4S)-1-((R)-3-(4-(methylsulfonyl)benzylsulfonyl)-2-amino-3-methylbutanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10225547
(2S,4S)-1-((R)-2-amino-3-methyl-3-p-tolylmethanesulfonyl-butyryl)-4-fluoro-pyrrolidine-2-carbonitrile
CID 10271196
(2S,4S)-1-((R)-2-amino-3-methyl-3-(3-phenylpropylthio)butanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10272290
(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46946224
(2S,4S)-N-((S)-1-cyano-2-phenylethyl)-4-(ethylthio)pyrrolidine-2-carboxamide
CID 46882865

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-benzylsulfonyl-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-benzylsulfonyl-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 10135822) is (2S,4S)-1-[(2R)-2-amino-3-benzylsulfonyl-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2R)-2-amino-3-benzylsulfonyl-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2R)-2-amino-3-benzylsulfonyl-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile is CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of (2S,4S)-1-[(2R)-2-amino-3-benzylsulfonyl-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is AJEDXWCKIJCYQA-SOUVJXGZSA-N. The full InChI is InChI=1S/C17H22FN3O3S/c1-17(2,25(23,24)11-12-6-4-3-5-7-12)15(20)16(22)21-10-13(18)8-14(21)9-19/h3-7,13-15H,8,10-11,20H2,1-2H3/t13-,14-,15+/m0/s1.
What are the key properties of (2S,4S)-1-[(2R)-2-amino-3-benzylsulfonyl-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2R)-2-amino-3-benzylsulfonyl-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 367.45 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2R)-2-amino-3-benzylsulfonyl-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 10135822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).