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Molecule
(4-Nitrophenyl)Methyl (5R,6S)-6-[(1R)-1-Hydroxyethyl]-3,7-Dioxo-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate
CAS: 74288-40-7 · C16H16N2O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 74288-40-7
- Molecular Formula
- C16H16N2O7
- Molecular Mass
- 348.31 g/mol
Identifiers
CAS Registry Number
74288-40-7
SMILES
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)C(=O)C[C@H]12
InChI Key
YBIDYTOJOXKBLO-USLOAXSXSA-N
InChI
InChI=1S/C16H16N2O7/c1-8(19)13-11-6-12(20)14(17(11)15(13)21)16(22)25-7-9-2-4-10(5-3-9)18(23)24/h2-5,8,11,13-14,19H,6-7H2,1H3/t8-,11-,13-,14?/m1/s1
Names and Synonyms
- (4-Nitrophenyl)Methyl (5R,6S)-6-[(1R)-1-Hydroxyethyl]-3,7-Dioxo-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate Synonym
- 1-Azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-3,7-dioxo-, (4-nitrophenyl)methyl ester, (5R,6S)- Synonym
- 1-Azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-(1-hydroxyethyl)-3,7-dioxo-, (4-nitrophenyl)methyl ester, [5R-[5α,6α(R*)]]- Synonym
- (4-Nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate Synonym
- ADC 13 Synonym
- p-Nitrobenzyl (5R,6S)-6-((1R)-1-hydroxyethyl)-2-oxocarbapenam-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.31 g/mol | CAS Common Chemistry |
| 348.3110000000001 g/mol | RDKit | |
| 348.311 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1=CC=C(C=C1)N(=O)=O)C2C(=O)CC3N2C(=O)C3C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H16N2O7/c1-8(19)13-11-6-12(20)14(17(11)15(13)21)16(22)25-7-9-2-4-10(5-3-9)18(23)24/h2-5,8,11,13-14,19H,6-7H2,1H3/t8-,11-,13-,14?/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YBIDYTOJOXKBLO-USLOAXSXSA-N | CAS Common Chemistry |
| Name | (4-Nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 127.05000000000001 Ų | RDKit |
| 127.05 Ų | RDKit | |
| 121.98 Ų | chempirical lib | |
| LogP | 0.18719999999999937 | RDKit |
| 0.1872 | RDKit | |
| Molar Refractivity | 82.10920000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 348.095750852 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 348.31 g/mol. Edit any field — others recompute live.
