(2R)-1-[2-[butyl-[2-oxo-2-[(2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylpyrrolidin-1-yl]ethyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C20H28F3N3O7 — CID 142632566

IUPAC(2R)-1-[2-[butyl-[2-oxo-2-[(2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylpyrrolidin-1-yl]ethyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCCCCN(CC(=O)N1CCC[C@@H]1C(=O)O)CC(=O)N1CCC[C@@H]1C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C20H28F3N3O7/c1-2-3-8-24(11-15(27)25-9-4-6-13(25)17(29)30)12-16(28)26-10-5-7-14(26)18(31)33-19(32)20(21,22)23/h13-14H,2-12H2,1H3,(H,29,30)/t13-,14-/m1/s1
InChIKeyBWGLCJRSIAFQII-ZIAGYGMSSA-N
MW479.45 g/mol
LogP0.79
Rot. Bonds9

About (2R)-1-[2-[butyl-[2-oxo-2-[(2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylpyrrolidin-1-yl]ethyl]amino]acetyl]pyrrolidine-2-carboxylic acid

(2R)-1-[2-[butyl-[2-oxo-2-[(2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylpyrrolidin-1-yl]ethyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 142632566) has the molecular formula C20H28F3N3O7 and a molecular weight of 479.45 g/mol. Its IUPAC name is (2R)-1-[2-[butyl-[2-oxo-2-[(2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylpyrrolidin-1-yl]ethyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-[butyl-[2-oxo-2-[(2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylpyrrolidin-1-yl]ethyl]amino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID142632566
Molecular FormulaC20H28F3N3O7
Molecular Weight479.45 g/mol
Exact Mass479.19
IUPAC Name(2R)-1-[2-[butyl-[2-oxo-2-[(2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylpyrrolidin-1-yl]ethyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCCCCN(CC(=O)N1CCC[C@@H]1C(=O)O)CC(=O)N1CCC[C@@H]1C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C20H28F3N3O7/c1-2-3-8-24(11-15(27)25-9-4-6-13(25)17(29)30)12-16(28)26-10-5-7-14(26)18(31)33-19(32)20(21,22)23/h13-14H,2-12H2,1H3,(H,29,30)/t13-,14-/m1/s1
InChIKeyBWGLCJRSIAFQII-ZIAGYGMSSA-N
XLogP0.79
TPSA124.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-[carboxymethyl(propyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 70464697
CID 160598111
CID 160598111
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CID 69287146
1-[6-(2-ethoxycarbonylpyrrolidin-1-yl)-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 22398183
1-[2-[ethylsulfonyl(methyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 119355518
(2R)-1-[2-[ethylsulfonyl(methyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 119370547
(2R)-1-nonanoylpiperidine-2-carboxylic acid
CID 69288124
1-[1-(1-dodecanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 78064271
1-decanoylazepane-2-carboxylic acid
CID 64558604
1-[methyl(pentyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61197967
(2S)-1-(4-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 15384175
1-(3-oxopentanoyl)pyrrolidine-2-carboxylic acid
CID 59676020

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[butyl-[2-oxo-2-[(2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylpyrrolidin-1-yl]ethyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-[butyl-[2-oxo-2-[(2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylpyrrolidin-1-yl]ethyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 142632566) is (2R)-1-[2-[butyl-[2-oxo-2-[(2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylpyrrolidin-1-yl]ethyl]amino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-[butyl-[2-oxo-2-[(2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylpyrrolidin-1-yl]ethyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-[butyl-[2-oxo-2-[(2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylpyrrolidin-1-yl]ethyl]amino]acetyl]pyrrolidine-2-carboxylic acid is CCCCN(CC(=O)N1CCC[C@@H]1C(=O)O)CC(=O)N1CCC[C@@H]1C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2R)-1-[2-[butyl-[2-oxo-2-[(2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylpyrrolidin-1-yl]ethyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BWGLCJRSIAFQII-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H28F3N3O7/c1-2-3-8-24(11-15(27)25-9-4-6-13(25)17(29)30)12-16(28)26-10-5-7-14(26)18(31)33-19(32)20(21,22)23/h13-14H,2-12H2,1H3,(H,29,30)/t13-,14-/m1/s1.
What are the key properties of (2R)-1-[2-[butyl-[2-oxo-2-[(2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylpyrrolidin-1-yl]ethyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[2-[butyl-[2-oxo-2-[(2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylpyrrolidin-1-yl]ethyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 479.45 g/mol, XLogP of 0.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[butyl-[2-oxo-2-[(2R)-2-(2,2,2-trifluoroacetyl)oxycarbonylpyrrolidin-1-yl]ethyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 142632566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).