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Molecule
1,1-Dimethylethyl (3S)-3-(Methylamino)-1-Pyrrolidinecarboxylate
CAS: 147081-59-2 · C10H20N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 147081-59-2
- Molecular Formula
- C10H20N2O2
- Molecular Mass
- 200.28 g/mol
Identifiers
CAS Registry Number
147081-59-2
SMILES
CN[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChI Key
OKUCEQDKBKYEJY-QMMMGPOBSA-N
InChI
InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-6-5-8(7-12)11-4/h8,11H,5-7H2,1-4H3/t8-/m0/s1
Names and Synonyms
- 1,1-Dimethylethyl (3S)-3-(Methylamino)-1-Pyrrolidinecarboxylate Systematic Name
- 1-Pyrrolidinecarboxylic acid, 3-(methylamino)-, 1,1-dimethylethyl ester, (3S)- Synonym
- 1-Pyrrolidinecarboxylic acid, 3-(methylamino)-, 1,1-dimethylethyl ester, (S)- Synonym
- 1,1-Dimethylethyl (3S)-3-(methylamino)-1-pyrrolidinecarboxylate Synonym
- tert-Butyl (3S)-3-(methylamino)pyrrolidine-1-carboxylate Synonym
- (S)-tert-Butyl 3-(methylamino)pyrrolidine-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.28 g/mol | CAS Common Chemistry |
| 200.28199999999998 g/mol | RDKit | |
| 200.282 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCC(NC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-6-5-8(7-12)11-4/h8,11H,5-7H2,1-4H3/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OKUCEQDKBKYEJY-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl (3S)-3-(methylamino)-1-pyrrolidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 41.57000000000001 Ų | RDKit |
| 41.57 Ų | RDKit | |
| 41.34 Ų | chempirical lib | |
| LogP | 1.2151999999999996 | RDKit |
| 1.2152 | RDKit | |
| Molar Refractivity | 55.27170000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 200.15247788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 200.28 g/mol. Edit any field — others recompute live.
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