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Molecule
1,1-Dimethylethyl N-(Hexahydro-1H-Azepin-4-Yl)Carbamate
CAS: 454451-28-6 · C11H22N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 454451-28-6
- Molecular Formula
- C11H22N2O2
- Molecular Mass
- 214.31 g/mol
Identifiers
CAS Registry Number
454451-28-6
SMILES
CC(C)(C)OC(O)=NC1CCCNCC1
InChI Key
MIYUNZAWHSSBPU-UHFFFAOYSA-N
InChI
InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-9-5-4-7-12-8-6-9/h9,12H,4-8H2,1-3H3,(H,13,14)
Names and Synonyms
- 1,1-Dimethylethyl N-(Hexahydro-1H-Azepin-4-Yl)Carbamate Systematic Name
- Carbamic acid, N-(hexahydro-1H-azepin-4-yl)-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, (hexahydro-1H-azepin-4-yl)-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl N-(hexahydro-1H-azepin-4-yl)carbamate Synonym
- tert-Butyl (azepan-4-yl)carbamate Synonym
- tert-Butyl N-(azepan-4-yl)carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.31 g/mol | CAS Common Chemistry |
| 214.30899999999994 g/mol | RDKit | |
| 214.309 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC1CCNCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-9-5-4-7-12-8-6-9/h9,12H,4-8H2,1-3H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=MIYUNZAWHSSBPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-(hexahydro-1H-azepin-4-yl)carbamate | 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 | 1.8575999999999997 | RDKit |
| 1.8576 | RDKit | |
| Molar Refractivity | 61.41050000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 214.168127944 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
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 214.31 g/mol. Edit any field — others recompute live.
Related
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