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2-[4-(tert-butoxycarbonyl)piperazin-1-yl]-1,3-thiazole-4-carboxylic acid

2-[4-(tert-butoxycarbonyl)piperazin-1-yl]-1,3-thiazole-4-carboxylic acid

CAS: 668484-45-5

Formula: C13H19N3O4S

SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C1=NC(=CS1)C(O)=O

IUPAC: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-1,3-thiazole-4-carboxylic acid

InChI: InChI=1S/C13H19N3O4S/c1-13(2,3)20-12(19)16-6-4-15(5-7-16)11-14-9(8-21-11)10(17)18/h8H,4-7H2,1-3H3,(H,17,18)

Composition: C (49.83%), H (6.11%), N (13.41%), O (20.42%), S (10.23%)

Molar Mass: 313.37

Atom Count: 40

Heavy Atom Count: 21

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 313.109627278
Formal Charge 0
FSP3 0.62
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 1
InChIKey FMSFMUBALWPCQM-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 77.8
Topological Polar Surface Area 82.97
Polarizability 29.5
Ring Count 2
Rotatable Bond Count 4

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