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Tert-Butyl 2-Oxopiperidine-1-Carboxylate
CAS: 85908-96-9 | C10H17NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85908-96-9
Molecular Formula:
C10H17NO3
Molecular Mass:
199.25 g/mol
Names and Synonyms:
Tert-Butyl 2-Oxopiperidine-1-Carboxylate
1-Piperidinecarboxylic acid, 2-oxo-, 1,1-dimethylethyl ester
tert-Butyl 2-oxopiperidine-1-carboxylate
2-Oxopiperidine-1-carboxylic acid tert-butyl ester
1,1-Dimethylethyl 2-oxopiperidine-1-carboxylate
N-tert-Butoxycarbonyl-2-piperidinone
6-Oxopiperidine-1-carboxylic acid tert-butyl ester
N-Boc-2-piperidone
N-Boc-δ-valerolactam
1-(tert-Butoxycarbonyl)-2-piperidone
1-N-tert-Butoxycarbonyl-2-piperidone
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CCCCC1=O
InChI:
InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-7-5-4-6-8(11)12/h4-7H2,1-3H3
Key Properties
Boiling Point
110 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
30-33 °C
CAS Common Chemistry
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 | 199.25 g/mol | CAS Common Chemistry |
| 199.24999999999994 g/mol | RDKit | |
| 199.120843404 g/mol | RDKit | |
| Boiling Point | 110 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)(C)C)N1C(=O)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-7-5-4-6-8(11)12/h4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ULMHMJAEGZPQRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30-33 °C | CAS Common Chemistry |
| Name | tert-Butyl 2-oxopiperidine-1-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| LogP | 1.934 | RDKit |
| Molar Refractivity | 51.79800000000004 | RDKit |
