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Ucb-L 057
CAS: 102849-49-0 | C8H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102849-49-0
Molecular Formula:
C8H13NO3
Molecular Mass:
171.20 g/mol
Names and Synonyms:
Ucb-L 057
1-Pyrrolidineacetic acid, α-ethyl-2-oxo-, (αS)-
1-Pyrrolidineacetic acid, α-ethyl-2-oxo-, (S)-
(αS)-α-Ethyl-2-oxo-1-pyrrolidineacetic acid
UCB-L 057
2-Pyrrolidinone-n-butyric acid
1-Pyrrolidineacetic acid α-ethyl-2-oxo-, (αS)-
Identifiers:
SMILES:
CC[C@@H](C(=O)O)N1CCCC1=O
InChI:
InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1
Key Properties
Melting Point
124-126 °C @ Solvent: Diethyl ether
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.20 g/mol | CAS Common Chemistry |
| 171.19599999999997 g/mol | RDKit | |
| 171.089543276 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N1C(=O)CCC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IODGAONBTQRGGG-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 124-126 °C @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | UCB-L 057 | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| LogP | 0.4719999999999999 | RDKit |
| Molar Refractivity | 42.661800000000014 | RDKit |
