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Molecule
Carbamic Acid, N-(7S)-5-Azaspiro[2.4]Hept-7-Yl-, 1,1-Dimethylethyl Ester
CAS: 127199-45-5 · C11H20N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 127199-45-5
- Molecular Formula
- C11H20N2O2
- Molecular Mass
- 212.29 g/mol
Identifiers
CAS Registry Number
127199-45-5
SMILES
CC(C)(C)OC(O)=N[C@@H]1CNCC12CC2
InChI Key
CGEBPOMWRHSMLI-MRVPVSSYSA-N
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
Names and Synonyms
- Carbamic Acid, N-(7S)-5-Azaspiro[2.4]Hept-7-Yl-, 1,1-Dimethylethyl Ester Synonym
- Carbamic acid, N-(7S)-5-azaspiro[2.4]hept-7-yl-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, 5-azaspiro[2.4]hept-7-yl-, 1,1-dimethylethyl ester, (S)- Synonym
- Carbamic acid, (7S)-5-azaspiro[2.4]hept-7-yl-, 1,1-dimethylethyl ester Synonym
- 5-Azaspiro[2.4]heptane, carbamic acid deriv. Synonym
- (S)-7-tert-Butoxycarbonylamino-5-azaspiro[2.4]heptane Synonym
- (7S)-7-[(tert-Butoxycarbonyl)amino]-5-azaspiro[2.4]heptane Synonym
- 7-(S)-tert-Butoxycarbonylamino-5-azaspiro[2.4]heptane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.29 g/mol | CAS Common Chemistry |
| 212.29299999999995 g/mol | RDKit | |
| 212.293 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 |
| 1.4675 | RDKit | |
| Molar Refractivity | 59.22650000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 212.15247788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 212.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H20N2O2.
