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3-[4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]propanoic acid

3-[4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]propanoic acid

CAS: 39160-88-8

Formula: C12H17NO4

SMILES: CCOC(=O)C1=C(C)NC(CCC(O)=O)=C1C

IUPAC: 3-[4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]propanoic acid

InChI: InChI=1S/C12H17NO4/c1-4-17-12(16)11-7(2)9(13-8(11)3)5-6-10(14)15/h13H,4-6H2,1-3H3,(H,14,15)

Composition: C (60.24%), H (7.16%), N (5.85%), O (26.75%)

Molar Mass: 239.271

Atom Count: 34

Heavy Atom Count: 17

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 239.115758031
Formal Charge 0
FSP3 0.5
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 2
InChIKey ZPXALGWKMQJHDK-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 63.72
Topological Polar Surface Area 79.39
Polarizability 23.93
Ring Count 1
Rotatable Bond Count 6

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95% <2 Days 39160-88-8 $336.89$336.89
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