2-[(tert-butoxycarbonyl)amino]pyrimidin-5-ylboronic acid

2-[(tert-butoxycarbonyl)amino]pyrimidin-5-ylboronic acid

CAS: 883231-25-2

Formula: C9H14BN3O4

SMILES: CC(C)(C)OC(=O)NC1=NC=C(C=N1)B(O)O

IUPAC: (2-{[(tert-butoxy)carbonyl]amino}pyrimidin-5-yl)boronic acid

InChI: InChI=1S/C9H14BN3O4/c1-9(2,3)17-8(14)13-7-11-4-6(5-12-7)10(15)16/h4-5,15-16H,1-3H3,(H,11,12,13,14)

Composition: C (45.22%), H (5.90%), B (4.52%), N (17.58%), O (26.77%)

Molar Mass: 239.04

Atom Count: 31

Heavy Atom Count: 17

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	239.107736
Formal Charge	0
FSP3	0.44
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	3
InChIKey	IOLSSXXMDVLBHF-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	57.51
Topological Polar Surface Area	104.57
Polarizability	22.95
Ring Count	1
Rotatable Bond Count	4

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