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3-Amino-2-Piperidinone
CAS: 1892-22-4 | C5H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1892-22-4
Molecular Formula:
C5H10N2O
Molecular Mass:
114.15 g/mol
Names and Synonyms:
3-Amino-2-Piperidinone
2-Piperidinone, 3-amino-
2-Piperidone, 3-amino-
3-Amino-2-piperidinone
Ornithine, N5-lactam
3-Amino-2-piperidone
Identifiers:
SMILES:
NC1CCCN=C1O
InChI:
InChI=1S/C5H10N2O/c6-4-2-1-3-7-5(4)8/h4H,1-3,6H2,(H,7,8)
Key Properties
Boiling Point
125-135 °C @ Press: 2-3 Torr
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 | 114.15 g/mol | CAS Common Chemistry |
| 114.148 g/mol | RDKit | |
| 114.07931294 g/mol | RDKit | |
| Boiling Point | 125-135 °C @ Press: 2-3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1NCCCC1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H10N2O/c6-4-2-1-3-7-5(4)8/h4H,1-3,6H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=YCCMTCQQDULIFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Amino-2-piperidinone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.61 Ų | RDKit |
| LogP | 0.06399999999999978 | RDKit |
| Molar Refractivity | 32.14019999999999 | RDKit |
