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Gabapentin Enacarbil
CAS: 478296-72-9 | C16H27NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
478296-72-9
Molecular Formula:
C16H27NO6
Molecular Mass:
329.39 g/mol
Names and Synonyms:
Gabapentin Enacarbil
Cyclohexaneacetic acid, 1-[[[[1-(2-methyl-1-oxopropoxy)ethoxy]carbonyl]amino]methyl]-
1-[[[[1-(2-Methyl-1-oxopropoxy)ethoxy]carbonyl]amino]methyl]cyclohexaneacetic acid
XP 13512
Gabapentin enacarbil
Horizant
Regnite
1-[[(1-(Isobutanoyloxy)ethoxy)carbonyl]aminomethyl]cyclohex-1-ylacetic acid
Identifiers:
SMILES:
CC(OC(=O)C(C)C)OC(O)=NCC1(CC(=O)O)CCCCC1
InChI:
InChI=1S/C16H27NO6/c1-11(2)14(20)22-12(3)23-15(21)17-10-16(9-13(18)19)7-5-4-6-8-16/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19)
Key Properties
Melting Point
65 °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 | 329.39 g/mol | CAS Common Chemistry |
| 329.39300000000014 g/mol | RDKit | |
| 329.18383758400006 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(OC(=O)C(C)C)C)NCC1(CC(=O)O)CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H27NO6/c1-11(2)14(20)22-12(3)23-15(21)17-10-16(9-13(18)19)7-5-4-6-8-16/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=TZDUHAJSIBHXDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65 °C | CAS Common Chemistry |
| Name | Gabapentin enacarbil | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 105.42 Ų | RDKit |
| LogP | 2.8874000000000013 | RDKit |
| Molar Refractivity | 84.17860000000006 | RDKit |
