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Molecule
1,1-Dimethylethyl 3-(2-Aminoethyl)-1-Azetidinecarboxylate
CAS: 898271-20-0 · C10H20N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 898271-20-0
- Molecular Formula
- C10H20N2O2
- Molecular Mass
- 200.28 g/mol
Identifiers
CAS Registry Number
898271-20-0
SMILES
CC(C)(C)OC(=O)N1CC(CCN)C1
InChI Key
XQNQFOKZUQWWDO-UHFFFAOYSA-N
InChI
InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-6-8(7-12)4-5-11/h8H,4-7,11H2,1-3H3
Names and Synonyms
- 1,1-Dimethylethyl 3-(2-Aminoethyl)-1-Azetidinecarboxylate Synonym
- 1-Azetidinecarboxylic acid, 3-(2-aminoethyl)-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 3-(2-aminoethyl)-1-azetidinecarboxylate Synonym
- tert-Butyl 3-(2-aminoethyl)azetidine-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.28 g/mol | CAS Common Chemistry |
| 200.28199999999995 g/mol | RDKit | |
| 200.282 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(C1)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-6-8(7-12)4-5-11/h8H,4-7,11H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XQNQFOKZUQWWDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 3-(2-aminoethyl)-1-azetidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.56 Ų | RDKit |
| 55.33 Ų | chempirical lib | |
| LogP | 1.2021 | RDKit |
| Molar Refractivity | 54.96840000000003 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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