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Carbamic Acid, N-(7S)-5-Azaspiro[2.4]Hept-7-Yl-, 1,1-Dimethylethyl Ester
CAS: 127199-45-5 | C11H20N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127199-45-5
Molecular Formula:
C11H20N2O2
Molecular Mass:
212.29 g/mol
Names and Synonyms:
Carbamic Acid, N-(7S)-5-Azaspiro[2.4]Hept-7-Yl-, 1,1-Dimethylethyl Ester
Carbamic acid, N-(7S)-5-azaspiro[2.4]hept-7-yl-, 1,1-dimethylethyl ester
Carbamic acid, 5-azaspiro[2.4]hept-7-yl-, 1,1-dimethylethyl ester, (S)-
Carbamic acid, (7S)-5-azaspiro[2.4]hept-7-yl-, 1,1-dimethylethyl ester
5-Azaspiro[2.4]heptane, carbamic acid deriv.
(S)-7-tert-Butoxycarbonylamino-5-azaspiro[2.4]heptane
(7S)-7-[(tert-Butoxycarbonyl)amino]-5-azaspiro[2.4]heptane
7-(S)-tert-Butoxycarbonylamino-5-azaspiro[2.4]heptane
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H]1CNCC12CC2
InChI:
InChI=1S/C11H20N2O2/c1-10(2,3)15-9(14)13-8-6-12-7-11(8)4-5-11/h8,12H,4-7H2,1-3H3,(H,13,14)/t8-/m1/s1
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 | 212.29 g/mol | CAS Common Chemistry |
| 212.29299999999995 g/mol | RDKit | |
| 212.15247788 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC1CNCC21CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H20N2O2/c1-10(2,3)15-9(14)13-8-6-12-7-11(8)4-5-11/h8,12H,4-7H2,1-3H3,(H,13,14)/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CGEBPOMWRHSMLI-MRVPVSSYSA-N | CAS Common Chemistry |
| Name | Carbamic acid, N-(7S)-5-azaspiro[2.4]hept-7-yl-, 1,1-dimethylethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 53.85 Ų | RDKit |
| LogP | 1.4674999999999998 | RDKit |
| Molar Refractivity | 59.22650000000004 | RDKit |
