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Molecule
(+)-Ropivacaine
CAS: 98717-16-9 · C17H26N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98717-16-9
- Molecular Formula
- C17H26N2O
- Molecular Mass
- 274.41 g/mol
Identifiers
CAS Registry Number
98717-16-9
SMILES
CCCN1CCCC[C@@H]1C(O)=Nc1c(C)cccc1C
InChI Key
ZKMNUMMKYBVTFN-OAHLLOKOSA-N
InChI
InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m1/s1
Names and Synonyms
- (+)-Ropivacaine Common Name
- 2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, (2R)- Synonym
- 2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, (R)- Synonym
- (2R)-N-(2,6-Dimethylphenyl)-1-propyl-2-piperidinecarboxamide Synonym
- (R)-Ropivacaine Synonym
- (+)-Ropivacaine Synonym
- (R)-(+)-Ropivacaine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.41 g/mol | CAS Common Chemistry |
| 274.408 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C(=CC=CC1C)C)C2N(CCC)CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZKMNUMMKYBVTFN-OAHLLOKOSA-N | CAS Common Chemistry |
| Name | (+)-Ropivacaine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.83 Ų | RDKit |
| 35.6 Ų | chempirical lib | |
| LogP | 4.155940000000003 | RDKit |
| 4.1559 | RDKit | |
| 4.01 | chempirical lib | |
| Molar Refractivity | 85.14280000000005 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 2 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 274.204513452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 274.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H26N2O.
