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1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid

CAS: 100394-11-4

Formula: C13H13NO4

SMILES: CC(=O)C1=CC=C(C=C1)N1CC(CC1=O)C(O)=O

IUPAC: 1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid

InChI: InChI=1/C13H13NO4/c1-8(15)9-2-4-11(5-3-9)14-7-10(13(17)18)6-12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)

Composition: C (63.15%), H (5.30%), N (5.67%), O (25.88%)

Molar Mass: 247.25

Atom Count: 31

Heavy Atom Count: 18

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 1
Exact Mass 247.084457903
Formal Charge 0
FSP3 0.31
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey SQGYWRZISBCKMW-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 63.42
Topological Polar Surface Area 74.68
Polarizability 24.31
Ring Count 2
Rotatable Bond Count 3

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OTAVA LTD.
Purity LeadTime CAS PacketSize UnitPrice
95% <10 Days 100394-11-4 $335.28-$494.62$335.28$494.62
MFCD01571218
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Key Organics Ltd
Purity LeadTime CAS PacketSize UnitPrice
90% <2 Days 100394-11-4 $51.35-$86.31$51.35$63.37$86.31
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