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(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
Loading 3D structure...
Basic Information
CAS Registry Number:
120709-09-3
Molecular Formula:
C10H12N2O3S
Molecular Mass:
240.28 g/mol
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
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-8-oxo-3-(1-propen-1-yl)-, (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-8-oxo-3-(1-propenyl)-, (6R-trans)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-8-oxo-3-(1-propenyl)-, (6R,7R)-
(6R,7R)-7-Amino-8-oxo-3-(1-propen-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
7 APCA
Identifiers:
SMILES:
CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.28 g/mol | CAS Common Chemistry |
| 240.284 g/mol | RDKit | |
| 240.056863244 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 60.54320000000001 | RDKit |
