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1,1-Dimethylethyl N-[(2S)-2-Piperidinylmethyl]Carbamate
CAS: 139004-93-6 | C11H22N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
139004-93-6
Molecular Formula:
C11H22N2O2
Molecular Mass:
214.31 g/mol
Names and Synonyms:
1,1-Dimethylethyl N-[(2S)-2-Piperidinylmethyl]Carbamate
Carbamic acid, N-[(2S)-2-piperidinylmethyl]-, 1,1-dimethylethyl ester
Carbamic acid, (2-piperidinylmethyl)-, 1,1-dimethylethyl ester, (S)-
Carbamic acid, [(2S)-2-piperidinylmethyl]-, 1,1-dimethylethyl ester
1,1-Dimethylethyl N-[(2S)-2-piperidinylmethyl]carbamate
tert-Butyl ((2S)-piperidin-2-ylmethyl)carbamate
(S)-2-[[(tert-Butoxycarbonyl)amino]methyl]piperidine
(S)-tert-Butyl(piperidin-2-ylmethyl)carbamate
Identifiers:
SMILES:
CC(C)(C)OC(O)=NC[C@@H]1CCCCN1
InChI:
InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-8-9-6-4-5-7-12-9/h9,12H,4-8H2,1-3H3,(H,13,14)/t9-/m0/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 | 214.31 g/mol | CAS Common Chemistry |
| 214.30899999999994 g/mol | RDKit | |
| 214.168127944 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NCC1NCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-8-9-6-4-5-7-12-9/h9,12H,4-8H2,1-3H3,(H,13,14)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DIRUVVRMWMDZAE-VIFPVBQESA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-[(2S)-2-piperidinylmethyl]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 53.85 Ų | RDKit |
| LogP | 1.8576000000000001 | RDKit |
| Molar Refractivity | 61.41050000000004 | RDKit |
