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Molecule
N-[(1,1-Dimethylethoxy)Carbonyl]-N-Methylglycine [2-(Methylamino)-3-Pyridinyl]Methyl Ester
CAS: 1180002-01-0 · C15H23N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1180002-01-0
- Molecular Formula
- C15H23N3O4
- Molecular Mass
- 309.37 g/mol
Identifiers
CAS Registry Number
1180002-01-0
SMILES
CNc1ncccc1COC(=O)CN(C)C(=O)OC(C)(C)C
InChI Key
SREJHHORJXVQGX-UHFFFAOYSA-N
InChI
InChI=1S/C15H23N3O4/c1-15(2,3)22-14(20)18(5)9-12(19)21-10-11-7-6-8-17-13(11)16-4/h6-8H,9-10H2,1-5H3,(H,16,17)
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-N-Methylglycine [2-(Methylamino)-3-Pyridinyl]Methyl Ester Synonym
- [2-(Methylamino)pyridin-3-yl]methyl 2-[(tert-butoxycarbonyl)(methyl)amino]acetate Synonym
- Glycine, N-[(1,1-dimethylethoxy)carbonyl]-N-methyl-, [2-(methylamino)-3-pyridinyl]methyl ester Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-N-methylglycine [2-(methylamino)-3-pyridinyl]methyl ester Synonym
- [2-(Methylamino)pyridin-3-yl]methyl 2-[[(tert-butoxy)carbonyl](methyl)amino]acetate Synonym
- (2-(Methylamino)pyridin-3-yl)methyl 2-((tert-butoxycarbonyl)(methyl)amino)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.37 g/mol | CAS Common Chemistry |
| 309.36600000000004 g/mol | RDKit | |
| 309.366 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N(C)CC(=O)OCC1=CC=CN=C1NC | CAS Common Chemistry |
| InChI | InChI=1S/C15H23N3O4/c1-15(2,3)22-14(20)18(5)9-12(19)21-10-11-7-6-8-17-13(11)16-4/h6-8H,9-10H2,1-5H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=SREJHHORJXVQGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-N-methylglycine [2-(methylamino)-3-pyridinyl]methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.76 Ų | RDKit |
| 80.0 Ų | chempirical lib | |
| LogP | 2.0334000000000003 | RDKit |
| 2.0334 | RDKit | |
| 2.0 | chempirical lib | |
| Molar Refractivity | 82.44370000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 309.16885621600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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.
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MW = 309.37 g/mol. Edit any field — others recompute live.
