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ADC-13

CAT: 0931-T20023-06Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T20023-06Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
74288-40-7
Target
Others
Related Pathways
Others
Purity
0.9898
Bioactivity
ADC-13 ((5R,6S) -4-Nitrobenzyl 6- ((R) -1-hydroxyethyl) -3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate) is a p-nitrobenzyl ester β-lactam derivative, functioning as an intermediate in carbapenem antibiotic synthesis.
Smiles
C[C@@H](O)[C@@H]1[C@@H]2CC(=O)C(N2C1=O)C(=O)OCC1=CC=C(C=C1)[N+]([O-])=O
Molecular Formula
C16H16N2O7
Molecular Weight
348.31
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(4-Nitrophenyl)methyl (5R,6S)-6-((1R)-1-hydroxyethyl)-3,7-dioxo-1-azabicyclo(3.2.0)heptane-2-carboxylate
CAS Number74288-40-7
PubChem CID11198839
IUPAC Name(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
Molecular FormulaC16H16N2O7
Molecular Weight348.31
XLogP0.8
Topological Polar Surface Area130
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity594
SMILES
C[C@H]([C@@H]1[C@H]2CC(=O)C(N2C1=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])O
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/t8-,11-,13-,14?/m1/s1
InChIKey
YBIDYTOJOXKBLO-USLOAXSXSA-N
Chemical Structure
2D Structure
2D structure of (4-Nitrophenyl)methyl (5R,6S)-6-((1R)-1-hydroxyethyl)-3,7-dioxo-1-azabicyclo(3.2.0)heptane-2-carboxylate
CAS: 74288-40-7
CID: 11198839
Formula: C16H16N2O7
MW: 348.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight348.31
XLogP30.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass348.09575085
Monoisotopic Mass348.09575085
Topological Polar Surface Area130 Ų
Heavy Atom Count25
Formal Charge0
Complexity594
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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