(2S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide

C21H24F3N3O6 — CID 70805313

IUPAC(2S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESCCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C21H24F3N3O6/c1-2-32-20-14(10-17(29)33-20)26-19(31)15-8-5-9-27(15)16(28)11-25-18(30)12-6-3-4-7-13(12)21(22,23)24/h3-4,6-7,14-15,20H,2,5,8-11H2,1H3,(H,25,30)(H,26,31)/t14-,15-,20+/m0/s1
InChIKeyLCEMHNGXKXOZPB-AUSJPIAWSA-N
MW471.43 g/mol
LogP1.22
Rot. Bonds7

About (2S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide

(2S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 70805313) has the molecular formula C21H24F3N3O6 and a molecular weight of 471.43 g/mol. Its IUPAC name is (2S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
PubChem CID70805313
Molecular FormulaC21H24F3N3O6
Molecular Weight471.43 g/mol
Exact Mass471.16
IUPAC Name(2S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESCCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C21H24F3N3O6/c1-2-32-20-14(10-17(29)33-20)26-19(31)15-8-5-9-27(15)16(28)11-25-18(30)12-6-3-4-7-13(12)21(22,23)24/h3-4,6-7,14-15,20H,2,5,8-11H2,1H3,(H,25,30)(H,26,31)/t14-,15-,20+/m0/s1
InChIKeyLCEMHNGXKXOZPB-AUSJPIAWSA-N
XLogP1.22
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.43
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 70805226
(3S,6S,10aS)-N-(2-ethoxy-5-oxooxolan-3-yl)-5-oxo-6-[[2-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 91411248
(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 59730823
(2S)-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 59730839
(2S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 59730844
(2S)-1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 11352802
(2S)-1-[(2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
CID 59043883
(2S)-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 11180170
(2S)-1-[(2S)-2-[(2-chloro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 11409619
(2S)-N-[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 59730849
benzyl (2S)-2-[[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[(2S,3S)-2-butoxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 157090738
(3S,6S,10aS)-6-[(2-chlorobenzoyl)amino]-N-(2-ethoxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 90744363

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide (CID 70805313) is (2S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide is CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of (2S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is LCEMHNGXKXOZPB-AUSJPIAWSA-N. The full InChI is InChI=1S/C21H24F3N3O6/c1-2-32-20-14(10-17(29)33-20)26-19(31)15-8-5-9-27(15)16(28)11-25-18(30)12-6-3-4-7-13(12)21(22,23)24/h3-4,6-7,14-15,20H,2,5,8-11H2,1H3,(H,25,30)(H,26,31)/t14-,15-,20+/m0/s1.
What are the key properties of (2S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 471.43 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-1-[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70805313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).