CAS 907544-17-6 1,1-Dimethylethyl (3R,4S)-4-amino-3-fluoro-1-piperidinecarboxylate (HCID 11264435)

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Basic information

CAS: 907544-17-6
Standard SMILES: CC(C)(C)OC(=O)N1CC[C@H](N)[C@H](F)C1
InChIKey: ZQRYPCAUVKVMLZ-SFYZADRCSA-N
Molecular formula: C10H19FN2O2
Average molar mass: 218.27 g/mol
Monoisotopic mass: 218.14305607

Names & identifiers

Preferred name: 1,1-Dimethylethyl (3R,4S)-4-amino-3-fluoro-1-piperidinecarboxylate
IUPAC: tert-butyl (3R,4S)-4-amino-3-fluoropiperidine-1-carboxylate
English name: tert-butyl (3R,4S)-4-amino-3-fluoropiperidine-1-carboxylate
Molecular formula: C10H19FN2O2
Molecular weight: 218.27

Names & synonyms

907544-17-61,1-Dimethylethyl (3R,4S)-4-amino-3-fluoro-1-piperidinecarboxylateRefChem:213808TERT-BUTYL (3R,4S)-4-AMINO-3-FLUOROPIPERIDINE-1-CARBOXYLATECIS-4-AMINO-1-BOC-3-FLUOROPIPERIDINE(3R,4S)-tert-Butyl 4-amino-3-fluoropiperidine-1-carboxylatetert-butyl (3R,4S)-4-amino-3-fluoro-piperidine-1-carboxylateMFCD12912368(3R,4S)-4-Amino-3-fluoropiperidine-1-carboxylic Acid tert-Butyl Ester(3R,4S)-4-Amino-1-Boc-3-fluoropiperidinecis-1,1-dimethylethyl 4-amino-3-fluoro-1-piperidinecarboxylate1-Boc-(3R,4S)-4-amino-3-fluoropiperidine

Show more names

EOS-62096(3R,4S)-1-Boc-3-fluoropiperidin-4-amine(3R,4S)-N-Boc-3-fluoro-4-aminopiperidineCis-(3R,4S)-1-Boc-4-amino-3-fluoropiperidine(3R,4S)-4-AMINO-3-FLUOROPIPERIDINE-1-CARBOXYLATE1-Piperidinecarboxylic acid, 4-amino-3-fluoro-, 1,1-dimethylethyl ester, (3R,4S)-

SY099035cis-tert-butyl 4-amino-3-fluoropiperidine-1-carboxylateSCHEMBL1356253ZQRYPCAUVKVMLZ-SFYZADRCSA-NDTXSID401164106AKOS022184816tert-butyl (3R,4S)-4-amino-3-fluoAS-33785

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 55.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 240

Physicochemical properties

Boiling point: 285.6 · 285.6±40.0 °C(Predicted)
Density: 1.11 · 1.11±0.1 g/cm3(Predicted)
storage temp.: 0 · Store at 0-8 °C
pka: 8.88 · 8.88±0.40(Predicted)
Appearance: off-white to yellow solid
InChI: InChI=1S/C10H19FN2O2/c1-10(2,3)15-9(14)13-5-4-8(12)7(11)6-13/h7-8H,4-6,12H2,1-3H3/t7-,8+/m1/s1
InChIKey: ZQRYPCAUVKVMLZ-SFYZADRCSA-N
SMILES: N1(C(OC(C)(C)C)=O)CC[C@H](N)[C@H](F)C1
CAS DataBase Reference: 907544 · 907544-17-6
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501

Chemistry & industry

Applications

Uses(3R,4S)-4-Amino-3-fluoropiperidine-1-carboxylic Acid Tert-butyl Ester are effective for increasing potent Janus kinases (JAKs) inhibitory activity as well reducing human ether-a-go-go-related gene (hERG) inhibitory activity.