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Molecule
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
Identifiers
CAS Registry Number
478296-72-9
SMILES
CC(OC(=O)C(C)C)OC(O)=NCC1(CC(=O)O)CCCCC1
InChI Key
TZDUHAJSIBHXDL-UHFFFAOYSA-N
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)
Names and Synonyms
- Gabapentin Enacarbil Synonym
- Cyclohexaneacetic acid, 1-[[[[1-(2-methyl-1-oxopropoxy)ethoxy]carbonyl]amino]methyl]- Synonym
- 1-[[[[1-(2-Methyl-1-oxopropoxy)ethoxy]carbonyl]amino]methyl]cyclohexaneacetic acid Synonym
- XP 13512 Synonym
- Gabapentin enacarbil Synonym
- Horizant Synonym
- Regnite Synonym
- 1-[[(1-(Isobutanoyloxy)ethoxy)carbonyl]aminomethyl]cyclohex-1-ylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.39 g/mol | CAS Common Chemistry |
| 329.39300000000014 g/mol | RDKit | |
| 329.393 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 |
| 2.8874 | RDKit | |
| Molar Refractivity | 84.17860000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8125 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 329.18383758400006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
External Resources
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MW = 329.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H27NO6.
