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Molecule
(Αr)-Α-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-3-Pyridinepropanoic Acid
CAS: 98266-33-2 · C13H18N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 98266-33-2
- Molecular Formula
- C13H18N2O4
- Molecular Mass
- 266.30 g/mol
Identifiers
CAS Registry Number
98266-33-2
SMILES
CC(C)(C)OC(O)=N[C@H](Cc1cccnc1)C(=O)O
InChI Key
JLBCSWWZSSVXRQ-SNVBAGLBSA-N
InChI
InChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)15-10(11(16)17)7-9-5-4-6-14-8-9/h4-6,8,10H,7H2,1-3H3,(H,15,18)(H,16,17)/t10-/m1/s1
Names and Synonyms
- (Αr)-Α-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-3-Pyridinepropanoic Acid Systematic Name
- 3-Pyridinepropanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (αR)- Synonym
- 3-Pyridinepropanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (R)- Synonym
- (αR)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-pyridinepropanoic acid Synonym
- 3-Pyridinepropanoic acid α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (αR)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.30 g/mol | CAS Common Chemistry |
| 266.29699999999997 g/mol | RDKit | |
| 266.297 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)15-10(11(16)17)7-9-5-4-6-14-8-9/h4-6,8,10H,7H2,1-3H3,(H,15,18)(H,16,17)/t10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JLBCSWWZSSVXRQ-SNVBAGLBSA-N | CAS Common Chemistry |
| Melting Point | 113-115 °C | CAS Common Chemistry |
| Name | (αR)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-pyridinepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.01 Ų | RDKit |
| 91.48 Ų | chempirical lib | |
| LogP | 1.8064 | RDKit |
| Molar Refractivity | 70.26660000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 266.126657056 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
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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 = 266.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18N2O4.
