N-(azetidin-1-ium-3-yl)-2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-2-oxoacetamide;2,2,2-trifluoroacetate

C18H20F3N3O5 — CID 134349683

IUPACN-(azetidin-1-ium-3-yl)-2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-2-oxoacetamide;2,2,2-trifluoroacetate
SMILESO=C(NC1C[NH2+]C1)C(=O)[C@H]1CCC(=O)N1Cc1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H19N3O3.C2HF3O2/c20-14-7-6-13(15(21)16(22)18-12-8-17-9-12)19(14)10-11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-5,12-13,17H,6-10H2,(H,18,22);(H,6,7)/t13-;/m1./s1
InChIKeyYTXVFUTWNLVUAU-BTQNPOSSSA-N
MW415.37 g/mol
LogP-1.89
Rot. Bonds5

About N-(azetidin-1-ium-3-yl)-2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-2-oxoacetamide;2,2,2-trifluoroacetate

N-(azetidin-1-ium-3-yl)-2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-2-oxoacetamide;2,2,2-trifluoroacetate (PubChem CID 134349683) has the molecular formula C18H20F3N3O5 and a molecular weight of 415.37 g/mol. Its IUPAC name is N-(azetidin-1-ium-3-yl)-2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-2-oxoacetamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-(azetidin-1-ium-3-yl)-2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-2-oxoacetamide;2,2,2-trifluoroacetate
PubChem CID134349683
Molecular FormulaC18H20F3N3O5
Molecular Weight415.37 g/mol
Exact Mass415.14
IUPAC NameN-(azetidin-1-ium-3-yl)-2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-2-oxoacetamide;2,2,2-trifluoroacetate
SMILESO=C(NC1C[NH2+]C1)C(=O)[C@H]1CCC(=O)N1Cc1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H19N3O3.C2HF3O2/c20-14-7-6-13(15(21)16(22)18-12-8-17-9-12)19(14)10-11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-5,12-13,17H,6-10H2,(H,18,22);(H,6,7)/t13-;/m1./s1
InChIKeyYTXVFUTWNLVUAU-BTQNPOSSSA-N
XLogP-1.89
TPSA123.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 5-1.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(azetidin-1-ium-3-yl)-2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-2-oxoacetamide;2,2,2-trifluoroacetate 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

2-(1-benzyl-5-oxopyrrolidin-2-yl)-N-cyclopropyl-2-oxoacetamide
CID 139335074
2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-N-cyclobutyl-2-oxoacetamide
CID 134349466
3-[[2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-2-oxoacetyl]amino]azetidine-1-carboxylic acid
CID 134349828
2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-N-methyl-2-oxoacetamide
CID 139335095
2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-N-[1-(cyclobutanecarbonyl)azetidin-3-yl]-2-oxoacetamide
CID 134349368
2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-N-ethyl-2-oxoacetamide
CID 139335049
2-(1-benzyl-5-oxopyrrolidin-2-yl)-N-(cyclopropylmethyl)-2-oxoacetamide
CID 134349862
2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-2-oxo-N-(2-propan-2-yloxyethyl)acetamide
CID 139329088
tert-butyl N-[6-[[2-(1-benzyl-5-oxopyrrolidin-2-yl)-2-oxoacetyl]amino]hexyl]carbamate
CID 139329154
1-benzyl-N-[2-(cyclopropylamino)-2-oxoethyl]-5-oxopyrrolidine-2-carboxamide
CID 110625068
1-benzyl-N-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110387587
2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-N-(5-methyl-4-oxohexyl)-2-oxoacetamide
CID 157240893

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-1-ium-3-yl)-2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-2-oxoacetamide;2,2,2-trifluoroacetate?
The IUPAC name of N-(azetidin-1-ium-3-yl)-2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-2-oxoacetamide;2,2,2-trifluoroacetate (CID 134349683) is N-(azetidin-1-ium-3-yl)-2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-2-oxoacetamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-(azetidin-1-ium-3-yl)-2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-2-oxoacetamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-(azetidin-1-ium-3-yl)-2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-2-oxoacetamide;2,2,2-trifluoroacetate is O=C(NC1C[NH2+]C1)C(=O)[C@H]1CCC(=O)N1Cc1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-(azetidin-1-ium-3-yl)-2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-2-oxoacetamide;2,2,2-trifluoroacetate?
The InChIKey is YTXVFUTWNLVUAU-BTQNPOSSSA-N. The full InChI is InChI=1S/C16H19N3O3.C2HF3O2/c20-14-7-6-13(15(21)16(22)18-12-8-17-9-12)19(14)10-11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-5,12-13,17H,6-10H2,(H,18,22);(H,6,7)/t13-;/m1./s1.
What are the key properties of N-(azetidin-1-ium-3-yl)-2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-2-oxoacetamide;2,2,2-trifluoroacetate?
N-(azetidin-1-ium-3-yl)-2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-2-oxoacetamide;2,2,2-trifluoroacetate has a molecular weight of 415.37 g/mol, XLogP of -1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-1-ium-3-yl)-2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-2-oxoacetamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 134349683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).