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Molecule
(Αr)-Α-[[(4-Ethyl-2,3-Dioxo-1-Piperazinyl)Carbonyl]Amino]Benzeneacetic Acid
CAS: 63422-71-9 · C15H17N3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63422-71-9
- Molecular Formula
- C15H17N3O5
- Molecular Mass
- 319.32 g/mol
Identifiers
CAS Registry Number
63422-71-9
SMILES
CCN1CCN(C(O)=N[C@@H](C(=O)O)c2ccccc2)C(=O)C1=O
InChI Key
JQEHQELQPPKXRR-LLVKDONJSA-N
InChI
InChI=1S/C15H17N3O5/c1-2-17-8-9-18(13(20)12(17)19)15(23)16-11(14(21)22)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,16,23)(H,21,22)/t11-/m1/s1
Names and Synonyms
- (Αr)-Α-[[(4-Ethyl-2,3-Dioxo-1-Piperazinyl)Carbonyl]Amino]Benzeneacetic Acid Systematic Name
- Benzeneacetic acid, α-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-, (αR)- Synonym
- Benzeneacetic acid, α-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-, (R)- Synonym
- (αR)-α-[[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]benzeneacetic acid Synonym
- (R)-2-(4-Ethyl-2,3-dioxopiperazine-1-carboxamido)-2-phenylacetic acid Synonym
- (2R)-2-[(4-Ethyl-2,3-dioxopiperazinyl)carbonylamino]-2-phenylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.32 g/mol | CAS Common Chemistry |
| 319.3170000000001 g/mol | RDKit | |
| 319.317 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)N1C(=O)C(=O)N(CC)CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H17N3O5/c1-2-17-8-9-18(13(20)12(17)19)15(23)16-11(14(21)22)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,16,23)(H,21,22)/t11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JQEHQELQPPKXRR-LLVKDONJSA-N | CAS Common Chemistry |
| Name | (αR)-α-[[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]benzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 110.50999999999999 Ų | RDKit |
| 110.51 Ų | RDKit | |
| 110.05 Ų | chempirical lib | |
| LogP | 0.41699999999999954 | RDKit |
| 0.417 | RDKit | |
| Molar Refractivity | 80.84960000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 319.116820644 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 319.32 g/mol. Edit any field — others recompute live.
