5-(methoxycarbonyl)-1H-pyrrol-2-ylboronic acid

5-(methoxycarbonyl)-1H-pyrrol-2-ylboronic acid

CAS: 1217500-64-5

Formula: C6H8BNO4

SMILES: COC(=O)C1=CC=C(N1)B(O)O

IUPAC: [5-(methoxycarbonyl)-1H-pyrrol-2-yl]boronic acid

InChI: InChI=1S/C6H8BNO4/c1-12-6(9)4-2-3-5(8-4)7(10)11/h2-3,8,10-11H,1H3

Composition: C (42.66%), H (4.77%), B (6.40%), N (8.29%), O (37.88%)

Molar Mass: 168.94

Atom Count: 20

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	169.054638
Formal Charge	0
FSP3	0.17
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	3
InChIKey	OERJCWGVVLKNIL-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	36.52
Topological Polar Surface Area	82.55
Polarizability	15.76
Ring Count	1
Rotatable Bond Count	3

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