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Molecule
(4-Nitrophenyl)Methyl (4R,5R,6S)-3-[(Diphenoxyphosphinyl)Oxy]-6-[(1R)-1-Hydroxyethyl]-4-Methyl-7-Oxo-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylate
CAS: 90776-59-3 · C29H27N2O10P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 90776-59-3
- Molecular Formula
- C29H27N2O10P
- Molecular Mass
- 594.51 g/mol
Identifiers
CAS Registry Number
90776-59-3
SMILES
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(OP(=O)(Oc3ccccc3)Oc3ccccc3)[C@H](C)[C@H]12
InChI Key
STULDTCHQXVRIX-PIYXRGFCSA-N
InChI
InChI=1S/C29H27N2O10P/c1-18-25-24(19(2)32)28(33)30(25)26(29(34)38-17-20-13-15-21(16-14-20)31(35)36)27(18)41-42(37,39-22-9-5-3-6-10-22)40-23-11-7-4-8-12-23/h3-16,18-19,24-25,32H,17H2,1-2H3/t18-,19-,24-,25-/m1/s1
Names and Synonyms
- (4-Nitrophenyl)Methyl (4R,5R,6S)-3-[(Diphenoxyphosphinyl)Oxy]-6-[(1R)-1-Hydroxyethyl]-4-Methyl-7-Oxo-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylate Synonym
- 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[(diphenoxyphosphinyl)oxy]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, (4-nitrophenyl)methyl ester, (4R,5R,6S)- Synonym
- 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[(diphenoxyphosphinyl)oxy]-6-(1-hydroxyethyl)-4-methyl-7-oxo-, (4-nitrophenyl)methyl ester, [4R-[4α,5β,6β(R*)]]- Synonym
- (4-Nitrophenyl)methyl (4R,5R,6S)-3-[(diphenoxyphosphinyl)oxy]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate Synonym
- 4-Nitrobenzyl (4R,5R,6S)-3-[(diphenylphosphono)oxy]-6-[(R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate Synonym
- p-Nitrobenzyl (4R,5R,6S)-3-diphenylphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate Synonym
- p-Nitrobenzyl (4R,5S,6S)-3-(diphenoxy)phosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.1]hept-2-ene-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 594.51 g/mol | CAS Common Chemistry |
| 594.5130000000003 g/mol | RDKit | |
| 594.513 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1=CC=C(C=C1)N(=O)=O)C2=C(OP(=O)(OC=3C=CC=CC3)OC=4C=CC=CC4)C(C)C5N2C(=O)C5C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C29H27N2O10P/c1-18-25-24(19(2)32)28(33)30(25)26(29(34)38-17-20-13-15-21(16-14-20)31(35)36)27(18)41-42(37,39-22-9-5-3-6-10-22)40-23-11-7-4-8-12-23/h3-16,18-19,24-25,32H,17H2,1-2H3/t18-,19-,24-,25-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=STULDTCHQXVRIX-PIYXRGFCSA-N | CAS Common Chemistry |
| Name | (4-Nitrophenyl)methyl (4R,5R,6S)-3-[(diphenoxyphosphinyl)oxy]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 154.74 Ų | RDKit |
| 163.26 Ų | chempirical lib | |
| LogP | 4.989800000000004 | RDKit |
| 4.9898 | RDKit | |
| Molar Refractivity | 147.71869999999973 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2414 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 594.1403316939999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 594.51 g/mol. Edit any field — others recompute live.
