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132015-03-3 | 4-Oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-3-methyl-7-oxo-, [5R-[5α,6α(R*)]]- (9CI)
CAS No: 132015-03-3 Catalog No: AG00102S MDL No:
Product Description
Catalog Number:
AG00102S
Chemical Name:
4-Oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-3-methyl-7-oxo-, [5R-[5α,6α(R*)]]- (9CI)
CAS Number:
132015-03-3
Molecular Formula:
C9H11NO5
Molecular Weight:
213.1873
IUPAC Name:
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-methyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
InChI:
InChI=1S/C9H11NO5/c1-3(11)5-7(12)10-6(9(13)14)4(2)15-8(5)10/h3,5,8,11H,1-2H3,(H,13,14)/t3-,5-,8-/m1/s1
InChI Key:
NIPBXCSEIQAANF-TWOGKDBTSA-N
SMILES:
C[C@H]([C@@H]1C(=O)N2[C@@H]1OC(=C2C(=O)O)C)O
Properties
Complexity:
375
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
213.064g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
213.189g/mol
Monoisotopic Mass:
213.064g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
87.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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