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(3S,4S)-4-(2-Methylpropyl)-3-Pyrrolidinecarboxylic Acid
CAS: 261896-40-6 | C9H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
261896-40-6
Molecular Formula:
C9H17NO2
Molecular Mass:
171.24 g/mol
Names and Synonyms:
(3S,4S)-4-(2-Methylpropyl)-3-Pyrrolidinecarboxylic Acid
3-Pyrrolidinecarboxylic acid, 4-(2-methylpropyl)-, (3S,4S)-
(3S,4S)-4-(2-Methylpropyl)-3-pyrrolidinecarboxylic acid
Identifiers:
SMILES:
CC(C)C[C@@H]1CNC[C@H]1C(=O)O
InChI:
InChI=1S/C9H17NO2/c1-6(2)3-7-4-10-5-8(7)9(11)12/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t7-,8-/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 | 171.24 g/mol | CAS Common Chemistry |
| 171.23999999999998 g/mol | RDKit | |
| 171.125928784 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CNCC1CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO2/c1-6(2)3-7-4-10-5-8(7)9(11)12/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t7-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WPLPJEWZNOILAV-HTQZYQBOSA-N | CAS Common Chemistry |
| Name | (3S,4S)-4-(2-Methylpropyl)-3-pyrrolidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 0.9526999999999999 | RDKit |
| Molar Refractivity | 46.940500000000014 | RDKit |
