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Molecule
(S)-3-(1-Carbamoyl-1,1-Diphenylmethyl)Pyrrolidine L-Tartrate
CAS: 134002-26-9 · C22H26N2O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 134002-26-9
- Molecular Formula
- C22H26N2O7
- Molecular Mass
- 430.46 g/mol
Identifiers
CAS Registry Number
134002-26-9
SMILES
N=C(O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCNC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChI Key
HRXFENQYWZZQMX-NUFNRNBZSA-N
InChI
InChI=1S/C18H20N2O.C4H6O6/c19-17(21)18(16-11-12-20-13-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15;5-1(3(7)8)2(6)4(9)10/h1-10,16,20H,11-13H2,(H2,19,21);1-2,5-6H,(H,7,8)(H,9,10)/t16-;1-,2-/m11/s1
Names and Synonyms
- (S)-3-(1-Carbamoyl-1,1-Diphenylmethyl)Pyrrolidine L-Tartrate Synonym
- 3-Pyrrolidineacetamide, α,α-diphenyl-, (3S)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) Synonym
- 3-Pyrrolidineacetamide, α,α-diphenyl-, (S)-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (1:1) Synonym
- (S)-3-(1-Carbamoyl-1,1-diphenylmethyl)pyrrolidine L-tartrate Synonym
- 3-(S)-(1-Carbamoyl-1,1-diphenylmethyl)pyrrolidine tartrate Synonym
- 3-(S)-(-)-(1-Carbamoyl-1,1-diphenylmethyl)pyrrolidine tartrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.46 g/mol | CAS Common Chemistry |
| 430.4570000000001 g/mol | RDKit | |
| 430.457 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C(O)C(=O)O.O=C(N)C(C=1C=CC=CC1)(C=2C=CC=CC2)C3CNCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H20N2O.C4H6O6/c19-17(21)18(16-11-12-20-13-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15;5-1(3(7)8)2(6)4(9)10/h1-10,16,20H,11-13H2,(H2,19,21);1-2,5-6H,(H,7,8)(H,9,10)/t16-;1-,2-/m11/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HRXFENQYWZZQMX-NUFNRNBZSA-N | CAS Common Chemistry |
| Name | (S)-3-(1-Carbamoyl-1,1-diphenylmethyl)pyrrolidine L-tartrate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 171.17 Ų | RDKit |
| 159.32 Ų | chempirical lib | |
| LogP | 0.9948699999999995 | RDKit |
| 0.9949 | RDKit | |
| Molar Refractivity | 112.28140000000008 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3182 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 430.1740011719998 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
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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.
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MW = 430.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H26N2O7.
