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

C17H21ClFN3O — CID 134199863

IUPAC2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chloro-5-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile
SMILESC[C@@H](N)C(=O)N1[C@H](c2cc(F)cc(Cl)c2)CC[C@@H]1C(C)(C)C#N
InChIInChI=1S/C17H21ClFN3O/c1-10(21)16(23)22-14(4-5-15(22)17(2,3)9-20)11-6-12(18)8-13(19)7-11/h6-8,10,14-15H,4-5,21H2,1-3H3/t10-,14+,15-/m1/s1
InChIKeyKBASQSZYAHMZGB-WKPIXPDZSA-N
MW337.83 g/mol
LogP3.41
Rot. Bonds3

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

2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chloro-5-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile (PubChem CID 134199863) has the molecular formula C17H21ClFN3O and a molecular weight of 337.83 g/mol. Its IUPAC name is 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chloro-5-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chloro-5-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile
PubChem CID134199863
Molecular FormulaC17H21ClFN3O
Molecular Weight337.83 g/mol
Exact Mass337.14
IUPAC Name2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chloro-5-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile
SMILESC[C@@H](N)C(=O)N1[C@H](c2cc(F)cc(Cl)c2)CC[C@@H]1C(C)(C)C#N
InChIInChI=1S/C17H21ClFN3O/c1-10(21)16(23)22-14(4-5-15(22)17(2,3)9-20)11-6-12(18)8-13(19)7-11/h6-8,10,14-15H,4-5,21H2,1-3H3/t10-,14+,15-/m1/s1
InChIKeyKBASQSZYAHMZGB-WKPIXPDZSA-N
XLogP3.41
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chloro-5-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chloro-5-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile (CID 134199863) is 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chloro-5-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chloro-5-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chloro-5-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile is C[C@@H](N)C(=O)N1[C@H](c2cc(F)cc(Cl)c2)CC[C@@H]1C(C)(C)C#N.
What is the InChIKey of 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chloro-5-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile?
The InChIKey is KBASQSZYAHMZGB-WKPIXPDZSA-N. The full InChI is InChI=1S/C17H21ClFN3O/c1-10(21)16(23)22-14(4-5-15(22)17(2,3)9-20)11-6-12(18)8-13(19)7-11/h6-8,10,14-15H,4-5,21H2,1-3H3/t10-,14+,15-/m1/s1.
What are the key properties of 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chloro-5-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile?
2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chloro-5-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile has a molecular weight of 337.83 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chloro-5-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 134199863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).