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3-{[1-(tert-butoxycarbonyl)piperidin-4-yl]carbamoyl}phenylboronic acid

3-{[1-(tert-butoxycarbonyl)piperidin-4-yl]carbamoyl}phenylboronic acid

CAS: 1704074-10-1

Formula: C17H25BN2O5

SMILES: CC(C)(C)OC(=O)N1CCC(CC1)NC(=O)C1=CC(=CC=C1)B(O)O

IUPAC: [3-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}carbamoyl)phenyl]boronic acid

InChI: InChI=1S/C17H25BN2O5/c1-17(2,3)25-16(22)20-9-7-14(8-10-20)19-15(21)12-5-4-6-13(11-12)18(23)24/h4-6,11,14,23-24H,7-10H2,1-3H3,(H,19,21)

Composition: C (58.64%), H (7.24%), B (3.10%), N (8.05%), O (22.97%)

Molar Mass: 348.21

Atom Count: 50

Heavy Atom Count: 25

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 348.185652
Formal Charge 0
FSP3 0.53
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 3
InChIKey TZFYLPVMLOKGKX-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 89.73
Topological Polar Surface Area 99.1
Polarizability 35.99
Ring Count 2
Rotatable Bond Count 5

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