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Molecule
(2S,4S)-4-(Diphenylphosphino)-2-[(Diphenylphosphino)Methyl]Pyrrolidine
CAS: 61478-29-3 · C29H29NP2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61478-29-3
- Molecular Formula
- C29H29NP2
- Molecular Mass
- 453.51 g/mol
Identifiers
CAS Registry Number
61478-29-3
SMILES
c1ccc(P(C[C@@H]2C[C@H](P(c3ccccc3)c3ccccc3)CN2)c2ccccc2)cc1
InChI Key
PQHKXSOICTYGQD-OUTSHDOLSA-N
InChI
InChI=1S/C29H29NP2/c1-5-13-25(14-6-1)31(26-15-7-2-8-16-26)23-24-21-29(22-30-24)32(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,24,29-30H,21-23H2/t24-,29-/m0/s1
Names and Synonyms
- (2S,4S)-4-(Diphenylphosphino)-2-[(Diphenylphosphino)Methyl]Pyrrolidine Systematic Name
- Pyrrolidine, 4-(diphenylphosphino)-2-[(diphenylphosphino)methyl]-, (2S,4S)- Synonym
- Pyrrolidine, 4-(diphenylphosphino)-2-[(diphenylphosphino)methyl]-, (2S-cis)- Synonym
- (2S,4S)-4-(Diphenylphosphino)-2-[(diphenylphosphino)methyl]pyrrolidine Synonym
- (2S,4S)-PPM Synonym
- (2S,4S)-(-)-4-(Diphenylphosphino)-2-[(diphenylphosphino)methyl]pyrrolidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 453.51 g/mol | CAS Common Chemistry |
| 453.50600000000014 g/mol | RDKit | |
| 453.506 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)P(C=2C=CC=CC2)CC3NCC(P(C=4C=CC=CC4)C=5C=CC=CC5)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C29H29NP2/c1-5-13-25(14-6-1)31(26-15-7-2-8-16-26)23-24-21-29(22-30-24)32(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,24,29-30H,21-23H2/t24-,29-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PQHKXSOICTYGQD-OUTSHDOLSA-N | CAS Common Chemistry |
| Melting Point | 103-104 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | (2S,4S)-4-(Diphenylphosphino)-2-[(diphenylphosphino)methyl]pyrrolidine | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 4.982700000000004 | RDKit |
| 4.9827 | RDKit | |
| Molar Refractivity | 143.20669999999984 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1724 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 453.17752318800007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
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MW = 453.51 g/mol. Edit any field — others recompute live.
