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2-Carbomethoxytropinone
CAS: 36127-17-0 | C10H15NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36127-17-0
Molecular Formula:
C10H15NO3
Molecular Mass:
197.23 g/mol
Names and Synonyms:
2-Carbomethoxytropinone
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 8-methyl-3-oxo-, methyl ester
1αH,5αH-Tropane-2-carboxylic acid, 3-oxo-, methyl ester
2-Tropanecarboxylic acid, 3-oxo-, methyl ester
2-(Methoxycarbonyl)-3-tropanone
2-(Carbomethoxy)-3-tropinone
NSC 72911
8-Methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester
Identifiers:
SMILES:
COC(=O)C1C(=O)CC2CCC1N2C
InChI:
InChI=1S/C10H15NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-7,9H,3-5H2,1-2H3
Key Properties
Boiling Point
92-95 °C @ Press: 0.3 Torr
CAS Common Chemistry
Melting Point
104 °C (approx)
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 | 197.23 g/mol | CAS Common Chemistry |
| 197.23399999999998 g/mol | RDKit | |
| 197.10519334 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Carbomethoxytropinone | CAS Common Chemistry |
| Boiling Point | 92-95 °C @ Press: 0.3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1C(=O)CC2N(C)C1CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H15NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-7,9H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WXEMSGQRTGSYOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104 °C (approx) | CAS Common Chemistry |
| Name | 2-(Carbomethoxy)-3-tropinone | CAS Common Chemistry |
| 2-Carbomethoxytropinone | CAS Common Chemistry | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.61000000000001 Ų | RDKit |
| LogP | 0.21119999999999983 | RDKit |
| Molar Refractivity | 49.70300000000003 | RDKit |
