2-[(2S,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chlorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile

C17H22ClN3O — CID 134199879

IUPAC2-[(2S,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chlorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile
SMILESC[C@@H](N)C(=O)N1[C@H](C(C)(C)C#N)CC[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C17H22ClN3O/c1-11(20)16(22)21-14(12-5-4-6-13(18)9-12)7-8-15(21)17(2,3)10-19/h4-6,9,11,14-15H,7-8,20H2,1-3H3/t11-,14+,15+/m1/s1
InChIKeyOPGHXMRALVQABJ-UGFHNGPFSA-N
MW319.84 g/mol
LogP3.27
Rot. Bonds3

About 2-[(2S,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chlorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile

2-[(2S,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chlorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile (PubChem CID 134199879) has the molecular formula C17H22ClN3O and a molecular weight of 319.84 g/mol. Its IUPAC name is 2-[(2S,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chlorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[(2S,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chlorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile
PubChem CID134199879
Molecular FormulaC17H22ClN3O
Molecular Weight319.84 g/mol
Exact Mass319.15
IUPAC Name2-[(2S,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chlorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile
SMILESC[C@@H](N)C(=O)N1[C@H](C(C)(C)C#N)CC[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C17H22ClN3O/c1-11(20)16(22)21-14(12-5-4-6-13(18)9-12)7-8-15(21)17(2,3)10-19/h4-6,9,11,14-15H,7-8,20H2,1-3H3/t11-,14+,15+/m1/s1
InChIKeyOPGHXMRALVQABJ-UGFHNGPFSA-N
XLogP3.27
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2S,5S)-5-(3-chlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]-2-methylpropanenitrile
CID 138487630
2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chloro-5-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile
CID 134199863
2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(5-chloro-2-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile
CID 134199967
(2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile
CID 145446747
1-[1-[(2R,5S)-1-(2-aminopropanoyl)-5-(3-chlorophenyl)pyrrolidin-2-yl]ethyl]pyrrolidin-2-one
CID 138487607
N-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide
CID 134199746
N-[(2R)-1-[(2S,5R)-2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
CID 134199845
(2S,5R)-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyrrolidine-1-carboxylic acid
CID 138487442
2-[5-(3-chlorophenyl)-1-formylpyrrolidin-2-yl]-2-methylpropanenitrile;4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propan-2-ylbenzamide;methanamine
CID 145446707
2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 54872576
1-[(2R,5S)-5-(3-chlorophenyl)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]cyclopropane-1-carbonitrile
CID 138487915
N-[2-[2-(3-chlorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-5-[(E,4Z)-4-(methylhydrazinylidene)-1-oxopent-2-en-2-yl]oxypyridine-2-carboxamide;ethane
CID 145446679

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chlorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[(2S,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chlorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile (CID 134199879) is 2-[(2S,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chlorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[(2S,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chlorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[(2S,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chlorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile is C[C@@H](N)C(=O)N1[C@H](C(C)(C)C#N)CC[C@H]1c1cccc(Cl)c1.
What is the InChIKey of 2-[(2S,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chlorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile?
The InChIKey is OPGHXMRALVQABJ-UGFHNGPFSA-N. The full InChI is InChI=1S/C17H22ClN3O/c1-11(20)16(22)21-14(12-5-4-6-13(18)9-12)7-8-15(21)17(2,3)10-19/h4-6,9,11,14-15H,7-8,20H2,1-3H3/t11-,14+,15+/m1/s1.
What are the key properties of 2-[(2S,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chlorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile?
2-[(2S,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chlorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile has a molecular weight of 319.84 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chlorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 134199879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).