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Molecule
Rolipram
CAS: 61413-54-5 · C16H21NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61413-54-5
- Molecular Formula
- C16H21NO3
- Molecular Mass
- 275.35 g/mol
Identifiers
CAS Registry Number
61413-54-5
SMILES
COc1ccc(C2CN=C(O)C2)cc1OC1CCCC1
InChI Key
HJORMJIFDVBMOB-UHFFFAOYSA-N
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)
Names and Synonyms
- Rolipram Common Name
- (R,S)-Rolipram Synonym
- 2-Pyrrolidinone, 4-[3-(cyclopentyloxy)-4-methoxyphenyl]- Synonym
- 4-[3-(Cyclopentyloxy)-4-methoxyphenyl]-2-pyrrolidinone Synonym
- ZK 62711 Synonym
- Rolipram Synonym
- (±)-Rolipram Synonym
- SB 95952 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.35 g/mol | CAS Common Chemistry |
| 275.348 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 |
| 3.4604 | RDKit | |
| 3.15 | chempirical lib | |
| Molar Refractivity | 78.16680000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 275.152143532 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
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 = 275.35 g/mol. Edit any field — others recompute live.
