| CAS Number | 1087784-28-8 |
| Catalog Number | AG019MQE |
| Chemical Name | 1-{[5-(ethoxycarbonyl)furan-2-yl]sulfonyl}piperidine-4-carboxylic acid |
| IUPAC Name | 1-(5-ethoxycarbonylfuran-2-yl)sulfonylpiperidine-4-carboxylic acid |
| InChI | InChI=1S/C13H17NO7S/c1-2-20-13(17)10-3-4-11(21-10)22(18,19)14-7-5-9(6-8-14)12(15)16/h3-4,9H,2,5-8H2,1H3,(H,15,16) |
| InChI Key | PPRPMPFQBMZZFG-UHFFFAOYSA-N |
| MDL Number | MFCD11099467 |
| Molecular Formula | C13H17NO7S |
| Molecular Weight | 331.3416 |
| SMILES | CCOC(C1OC(S(N2CCC(C(O)=O)CC2)(=O)=O)=CC=1)=O |
| Synonyms | 1-{[5-(ethoxycarbonyl)furan-2-yl]sulfonyl}piperidine-4-carboxylic acid,
1087784-28-8,
1-{[5-(ethoxycarbonyl)-2-furyl]sulfonyl}piperidine-4-carboxylic acid,
CTK6F6578,
AC1Q3472,
ZINC32627125,
AKOS034261262,
MCULE-7154679199,
NE23643,
EN300-36943,
Z381785662,
|
| Complexity | 519 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 331.073g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 331.339g/mol |
| Monoisotopic Mass | 331.073g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 123A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number