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Molecule
Ucb-L 057
CAS: 102849-49-0 · C8H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102849-49-0
- Molecular Formula
- C8H13NO3
- Molecular Mass
- 171.20 g/mol
Identifiers
CAS Registry Number
102849-49-0
SMILES
CC[C@@H](C(=O)O)N1CCCC1=O
InChI Key
IODGAONBTQRGGG-LURJTMIESA-N
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
Names and Synonyms
- Ucb-L 057 Synonym
- 1-Pyrrolidineacetic acid, α-ethyl-2-oxo-, (αS)- Synonym
- 1-Pyrrolidineacetic acid, α-ethyl-2-oxo-, (S)- Synonym
- (αS)-α-Ethyl-2-oxo-1-pyrrolidineacetic acid Synonym
- UCB-L 057 Synonym
- 2-Pyrrolidinone-n-butyric acid Synonym
- 1-Pyrrolidineacetic acid α-ethyl-2-oxo-, (αS)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.20 g/mol | CAS Common Chemistry |
| 171.19599999999997 g/mol | RDKit | |
| 171.196 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 |
| 57.38 Ų | chempirical lib | |
| LogP | 0.4719999999999999 | RDKit |
| 0.472 | RDKit | |
| Molar Refractivity | 42.661800000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 171.089543276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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20
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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.
External Resources
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MW = 171.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H13NO3.
