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Rolipram
CAS: 61413-54-5 | C16H21NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61413-54-5
Molecular Formula:
C16H21NO3
Molecular Mass:
275.35 g/mol
Names and Synonyms:
Rolipram
(R,S)-Rolipram
2-Pyrrolidinone, 4-[3-(cyclopentyloxy)-4-methoxyphenyl]-
4-[3-(Cyclopentyloxy)-4-methoxyphenyl]-2-pyrrolidinone
ZK 62711
Rolipram
(±)-Rolipram
SB 95952
Identifiers:
SMILES:
COc1ccc(C2CN=C(O)C2)cc1OC1CCCC1
InChI:
InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
Key Properties
Melting Point
132 °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 | 275.35 g/mol | CAS Common Chemistry |
| 275.348 g/mol | RDKit | |
| 275.152143532 g/mol | RDKit | |
| Canonical SMILES | O=C1NCC(C2=CC=C(OC)C(OC3CCCC3)=C2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=HJORMJIFDVBMOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132 °C | CAS Common Chemistry |
| Name | Rolipram | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.05 Ų | RDKit |
| LogP | 3.4604000000000026 | RDKit |
| Molar Refractivity | 78.16680000000005 | RDKit |
