CAS 207857-15-6|tert-Butyl {N-(tert-butoxycarbonyl)-N'-[(trifluoromethyl)sulphonyl]carbamimidoyl}carbamate|tert-butyl N-({[(tert-butoxy)carbonyl]amino}(trifluoromethanesulfonylimino)methyl)carbamate...

General Information

Structure

Molecular Formula

C₁₂H₂₀F₃N₃O₆S

Molecular Mass

391.3639096

Exact Mass

391.10249104

Charge

InChI

InChI=1S/C12H20F3N3O6S/c1-10(2,3)23-8(19)16-7(17-9(20)24-11(4,5)6)18-25(21,22)12(13,14)15/h1-6H3,(H2,16,17,18,19,20)

InChIKey

GOQZIPJCBUYLIR-UHFFFAOYSA-N

Canonic Smiles

O=C(OC(C)(C)C)NC(=NS(=O)(=O)C(F)(F)F)NC(=O)OC(C)(C)C

Isomeric Smiles

O(C(C)(C)C)C(=O)NC(=NS(=O)(=O)C(F)(F)F)NC(=O)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

8.359845

H Acceptors

H Donor

LogD (pH = 5.5)

3.1119692

LogD (pH = 7.4)

3.0726938

Log P

3.1125002

Molar Refractivity

78.6072

Polarizability

31.388243

Polar Surface Area

123.16

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

tert-Butyl {N-(tert-butoxycarbonyl)-N'-[(trifluoromethyl)sulphonyl]carbamimidoyl}carbamate2-[(Trifluoromethyl)sulphonyl]guanidine, 1,3-Bis-BOC protected1,3-Di-Boc-2-(trifluoromethylsulfonyl)guanidineN,N′-Bis(tert-butoxycarboyl)-N′′-trifylguanidineN,N′-双(叔丁氧羰基)-N′′-三氟甲磺酰基胍1,3-二叔丁氧羰基-2-(三氟甲磺酰基)胍

IUPAC name

tert-butyl N-({[(tert-butoxy)carbonyl]amino}(trifluoromethanesulfonylimino)methyl)carbamate

IUPAC Traditional name

tert-butyl N-{[(tert-butoxycarbonyl)amino](trifluoromethanesulfonylimino)methyl}carbamate

Names and Identifiers

Registration numbers

CAS Number

207857-15-6

PubChem CID

3694570

PubChem SID

16208630124849017