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Molecule
(5R)-3-[(2S)-2-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-1,4-Dioxo-4-[(Triphenylmethyl)Amino]Butyl]-2,2,5-Trimethyl-4-Oxazolidinecarboxylic Acid
CAS: 957780-59-5 · C45H43N3O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 957780-59-5
- Molecular Formula
- C45H43N3O7
- Molecular Mass
- 737.85 g/mol
Identifiers
CAS Registry Number
957780-59-5
SMILES
C[C@H]1OC(C)(C)N(C(=O)[C@H](CC(O)=NC(c2ccccc2)(c2ccccc2)c2ccccc2)N=C(O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(=O)O
InChI Key
ANJHPIXXMBAZHL-CRSWUFPKSA-N
InChI
InChI=1S/C45H43N3O7/c1-29-40(42(51)52)48(44(2,3)55-29)41(50)38(46-43(53)54-28-37-35-25-15-13-23-33(35)34-24-14-16-26-36(34)37)27-39(49)47-45(30-17-7-4-8-18-30,31-19-9-5-10-20-31)32-21-11-6-12-22-32/h4-26,29,37-38,40H,27-28H2,1-3H3,(H,46,53)(H,47,49)(H,51,52)/t29-,38+,40+/m1/s1
Names and Synonyms
- (5R)-3-[(2S)-2-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-1,4-Dioxo-4-[(Triphenylmethyl)Amino]Butyl]-2,2,5-Trimethyl-4-Oxazolidinecarboxylic Acid Systematic Name
- 4-Oxazolidinecarboxylic acid, 3-[(2S)-2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-1,4-dioxo-4-[(triphenylmethyl)amino]butyl]-2,2,5-trimethyl-, (5R)- Synonym
- (5R)-3-[(2S)-2-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-1,4-dioxo-4-[(triphenylmethyl)amino]butyl]-2,2,5-trimethyl-4-oxazolidinecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 737.85 g/mol | CAS Common Chemistry |
| 737.8530000000001 g/mol | RDKit | |
| 737.853 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)N4C(C(=O)O)C(OC4(C)C)C)CC(=O)NC(C=5C=CC=CC5)(C=6C=CC=CC6)C=7C=CC=CC7 | CAS Common Chemistry |
| InChI | InChI=1S/C45H43N3O7/c1-29-40(42(51)52)48(44(2,3)55-29)41(50)38(46-43(53)54-28-37-35-25-15-13-23-33(35)34-24-14-16-26-36(34)37)27-39(49)47-45(30-17-7-4-8-18-30,31-19-9-5-10-20-31)32-21-11-6-12-22-32/h4-26,29,37-38,40H,27-28H2,1-3H3,(H,46,53)(H,47,49)(H,51,52)/t29-,38+,40+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ANJHPIXXMBAZHL-CRSWUFPKSA-N | CAS Common Chemistry |
| Name | (5R)-3-[(2S)-2-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-1,4-dioxo-4-[(triphenylmethyl)amino]butyl]-2,2,5-trimethyl-4-oxazolidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 55 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 141.25 Ų | RDKit |
| 141.02 Ų | chempirical lib | |
| LogP | 7.873400000000009 | RDKit |
| 7.8734 | RDKit | |
| Molar Refractivity | 210.30939999999944 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2444 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 737.310100716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 737.85 g/mol. Edit any field — others recompute live.
