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Molecule
(6R,7R)-7-Amino-8-Oxo-3-(1-Propen-1-Yl)-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
CAS: 120709-09-3 · C10H12N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120709-09-3
- Molecular Formula
- C10H12N2O3S
- Molecular Mass
- 240.28 g/mol
Identifiers
CAS Registry Number
120709-09-3
SMILES
CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
InChI Key
ZYLDQHILNOZKIF-HZGVNTEJSA-N
InChI
InChI=1S/C10H12N2O3S/c1-2-3-5-4-16-9-6(11)8(13)12(9)7(5)10(14)15/h2-3,6,9H,4,11H2,1H3,(H,14,15)/t6-,9-/m1/s1
Names and Synonyms
- (6R,7R)-7-Amino-8-Oxo-3-(1-Propen-1-Yl)-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-8-oxo-3-(1-propen-1-yl)-, (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-8-oxo-3-(1-propenyl)-, (6R-trans)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-8-oxo-3-(1-propenyl)-, (6R,7R)- Synonym
- (6R,7R)-7-Amino-8-oxo-3-(1-propen-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- 7 APCA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.28 g/mol | CAS Common Chemistry |
| 240.284 g/mol | RDKit | |
| 240.277 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(C=CC)CSC2N1C(=O)C2N | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2O3S/c1-2-3-5-4-16-9-6(11)8(13)12(9)7(5)10(14)15/h2-3,6,9H,4,11H2,1H3,(H,14,15)/t6-,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZYLDQHILNOZKIF-HZGVNTEJSA-N | CAS Common Chemistry |
| Name | (6R,7R)-7-Amino-8-oxo-3-(1-propen-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.63 Ų | RDKit |
| LogP | 0.14360000000000006 | RDKit |
| 0.1436 | RDKit | |
| Molar Refractivity | 60.54320000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 240.056863244 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 |
|---|
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 = 240.28 g/mol. Edit any field — others recompute live.
