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Molecule
1,1-Dimethylethyl N-[(2S)-2-Piperidinylmethyl]Carbamate
CAS: 139004-93-6 · C11H22N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 139004-93-6
- Molecular Formula
- C11H22N2O2
- Molecular Mass
- 214.31 g/mol
Identifiers
CAS Registry Number
139004-93-6
SMILES
CC(C)(C)OC(O)=NC[C@@H]1CCCCN1
InChI Key
DIRUVVRMWMDZAE-VIFPVBQESA-N
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
Names and Synonyms
- 1,1-Dimethylethyl N-[(2S)-2-Piperidinylmethyl]Carbamate Systematic Name
- Carbamic acid, N-[(2S)-2-piperidinylmethyl]-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, (2-piperidinylmethyl)-, 1,1-dimethylethyl ester, (S)- Synonym
- Carbamic acid, [(2S)-2-piperidinylmethyl]-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl N-[(2S)-2-piperidinylmethyl]carbamate Synonym
- tert-Butyl ((2S)-piperidin-2-ylmethyl)carbamate Synonym
- (S)-2-[[(tert-Butoxycarbonyl)amino]methyl]piperidine Synonym
- (S)-tert-Butyl(piperidin-2-ylmethyl)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)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 |
| 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
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8
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
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.
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MW = 214.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
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