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77449-43-5 | 4-Nitrobenzyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CAS No: 77449-43-5 Catalog No: AG005LLG MDL No:MFCD13185915
Product Description
Catalog Number:
AG005LLG
Chemical Name:
4-Nitrobenzyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CAS Number:
77449-43-5
Molecular Formula:
C16H16N2O7
Molecular Weight:
348.3074
MDL Number:
MFCD13185915
IUPAC Name:
(4-nitrophenyl)methyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
InChI:
InChI=1S/C16H16N2O7/c1-8(19)13-11-6-12(20)14(17(11)15(13)21)16(22)25-7-9-2-4-10(5-3-9)18(23)24/h2-5,8,11,13-14,19H,6-7H2,1H3
InChI Key:
YBIDYTOJOXKBLO-UHFFFAOYSA-N
SMILES:
CC(C1C2CC(=O)C(N2C1=O)C(=O)OCc1ccc(cc1)[N+](=O)[O-])O
Properties
Complexity:
594
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
348.096g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
348.311g/mol
Monoisotopic Mass:
348.096g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
130A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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