methyl 2-[(tert-butoxycarbonyl)amino]-3-nitrobenzoate

methyl 2-[(tert-butoxycarbonyl)amino]-3-nitrobenzoate

CAS: 57113-90-3

Formula: C13H16N2O6

SMILES: COC(=O)C1=C(NC(=O)OC(C)(C)C)C(=CC=C1)[N+]([O-])=O

IUPAC: methyl 2-{[(tert-butoxy)carbonyl]amino}-3-nitrobenzoate

InChI: InChI=1S/C13H16N2O6/c1-13(2,3)21-12(17)14-10-8(11(16)20-4)6-5-7-9(10)15(18)19/h5-7H,1-4H3,(H,14,17)

Composition: C (52.70%), H (5.44%), N (9.46%), O (32.40%)

Molar Mass: 296.279

Atom Count: 37

Heavy Atom Count: 21

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	296.100836243
Formal Charge	0
FSP3	0.38
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
InChIKey	VEDIIGMQOAWKGH-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	74.7
Topological Polar Surface Area	107.77
Polarizability	27.86
Ring Count	1
Rotatable Bond Count	6

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