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(+)-Ropivacaine
CAS: 98717-16-9 | C17H26N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98717-16-9
Molecular Formula:
C17H26N2O
Molecular Mass:
274.41 g/mol
Names and Synonyms:
(+)-Ropivacaine
2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, (2R)-
2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, (R)-
(2R)-N-(2,6-Dimethylphenyl)-1-propyl-2-piperidinecarboxamide
(R)-Ropivacaine
(+)-Ropivacaine
(R)-(+)-Ropivacaine
Identifiers:
SMILES:
CCCN1CCCC[C@@H]1C(O)=Nc1c(C)cccc1C
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
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 | 274.41 g/mol | CAS Common Chemistry |
| 274.408 g/mol | RDKit | |
| 274.204513452 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 |
| LogP | 4.155940000000003 | RDKit |
| Molar Refractivity | 85.14280000000005 | RDKit |
