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86063-67-4 | 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid, 6-(1-hydroxyethyl)-7-oxo-3-(3-pyrrolidinylthio)-
CAS No: 86063-67-4 Catalog No: AG004UBE MDL No:
Product Description
Catalog Number:
AG004UBE
Chemical Name:
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid, 6-(1-hydroxyethyl)-7-oxo-3-(3-pyrrolidinylthio)-
CAS Number:
86063-67-4
Molecular Formula:
C13H18N2O4S
Molecular Weight:
298.3580
IUPAC Name:
(5S,6R)-6-(1-hydroxyethyl)-7-oxo-3-[(3R)-pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
InChI:
InChI=1S/C13H18N2O4S/c1-6(16)10-8-4-9(20-7-2-3-14-5-7)11(13(18)19)15(8)12(10)17/h6-8,10,14,16H,2-5H2,1H3,(H,18,19)/t6?,7-,8+,10+/m1/s1
InChI Key:
BDOFXGSQITZDDB-JEEOTMLNSA-N
SMILES:
CC(C1C(=O)N2C1CC(=C2C(=O)O)SC1CNCC1)O
Properties
Complexity:
493
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
298.099g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
298.357g/mol
Monoisotopic Mass:
298.099g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.2
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