(2S)-2-[2-oxo-4-(3,3,3-trifluoroprop-1-ynyl)pyrrolidin-1-yl]butanamide

C11H13F3N2O2 — CID 66725925

IUPAC(2S)-2-[2-oxo-4-(3,3,3-trifluoroprop-1-ynyl)pyrrolidin-1-yl]butanamide
SMILESCC[C@@H](C(N)=O)N1CC(C#CC(F)(F)F)CC1=O
InChIInChI=1S/C11H13F3N2O2/c1-2-8(10(15)18)16-6-7(5-9(16)17)3-4-11(12,13)14/h7-8H,2,5-6H2,1H3,(H2,15,18)/t7?,8-/m0/s1
InChIKeyYAALLNHTAOGPOZ-MQWKRIRWSA-N
MW262.23 g/mol
LogP0.66
Rot. Bonds3

About (2S)-2-[2-oxo-4-(3,3,3-trifluoroprop-1-ynyl)pyrrolidin-1-yl]butanamide

(2S)-2-[2-oxo-4-(3,3,3-trifluoroprop-1-ynyl)pyrrolidin-1-yl]butanamide (PubChem CID 66725925) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is (2S)-2-[2-oxo-4-(3,3,3-trifluoroprop-1-ynyl)pyrrolidin-1-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[2-oxo-4-(3,3,3-trifluoroprop-1-ynyl)pyrrolidin-1-yl]butanamide
PubChem CID66725925
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name(2S)-2-[2-oxo-4-(3,3,3-trifluoroprop-1-ynyl)pyrrolidin-1-yl]butanamide
SMILESCC[C@@H](C(N)=O)N1CC(C#CC(F)(F)F)CC1=O
InChIInChI=1S/C11H13F3N2O2/c1-2-8(10(15)18)16-6-7(5-9(16)17)3-4-11(12,13)14/h7-8H,2,5-6H2,1H3,(H2,15,18)/t7?,8-/m0/s1
InChIKeyYAALLNHTAOGPOZ-MQWKRIRWSA-N
XLogP0.66
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-oxo-4-(3,3,3-trifluoroprop-1-ynyl)pyrrolidin-1-yl]butanamide?
The IUPAC name of (2S)-2-[2-oxo-4-(3,3,3-trifluoroprop-1-ynyl)pyrrolidin-1-yl]butanamide (CID 66725925) is (2S)-2-[2-oxo-4-(3,3,3-trifluoroprop-1-ynyl)pyrrolidin-1-yl]butanamide.
What is the SMILES notation for (2S)-2-[2-oxo-4-(3,3,3-trifluoroprop-1-ynyl)pyrrolidin-1-yl]butanamide?
The canonical SMILES for (2S)-2-[2-oxo-4-(3,3,3-trifluoroprop-1-ynyl)pyrrolidin-1-yl]butanamide is CC[C@@H](C(N)=O)N1CC(C#CC(F)(F)F)CC1=O.
What is the InChIKey of (2S)-2-[2-oxo-4-(3,3,3-trifluoroprop-1-ynyl)pyrrolidin-1-yl]butanamide?
The InChIKey is YAALLNHTAOGPOZ-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-2-8(10(15)18)16-6-7(5-9(16)17)3-4-11(12,13)14/h7-8H,2,5-6H2,1H3,(H2,15,18)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-[2-oxo-4-(3,3,3-trifluoroprop-1-ynyl)pyrrolidin-1-yl]butanamide?
(2S)-2-[2-oxo-4-(3,3,3-trifluoroprop-1-ynyl)pyrrolidin-1-yl]butanamide has a molecular weight of 262.23 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-oxo-4-(3,3,3-trifluoroprop-1-ynyl)pyrrolidin-1-yl]butanamide is sourced from PubChem (CID 66725925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).