tert-butyl (3R,4S)-4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate

C17H19BrF2N2O3 — CID 118979821

IUPACtert-butyl (3R,4S)-4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2c(F)cc(Br)cc2C#N)[C@H](F)C1
InChIInChI=1S/C17H19BrF2N2O3/c1-17(2,3)25-16(23)22-5-4-14(13(20)9-22)24-15-10(8-21)6-11(18)7-12(15)19/h6-7,13-14H,4-5,9H2,1-3H3/t13-,14+/m1/s1
InChIKeySGRYLKZHECRFJR-KGLIPLIRSA-N
MW417.25 g/mol
LogP4.19
Rot. Bonds2

About tert-butyl (3R,4S)-4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate

tert-butyl (3R,4S)-4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate (PubChem CID 118979821) has the molecular formula C17H19BrF2N2O3 and a molecular weight of 417.25 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate
PubChem CID118979821
Molecular FormulaC17H19BrF2N2O3
Molecular Weight417.25 g/mol
Exact Mass416.05
IUPAC Nametert-butyl (3R,4S)-4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2c(F)cc(Br)cc2C#N)[C@H](F)C1
InChIInChI=1S/C17H19BrF2N2O3/c1-17(2,3)25-16(23)22-5-4-14(13(20)9-22)24-15-10(8-21)6-11(18)7-12(15)19/h6-7,13-14H,4-5,9H2,1-3H3/t13-,14+/m1/s1
InChIKeySGRYLKZHECRFJR-KGLIPLIRSA-N
XLogP4.19
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 6-bromo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-1'-carboxylate
CID 68290620
Tert-butyl 4-[2-(5-bromo-2-methoxyphenyl)-3,3-difluoroprop-2-enyl]piperidine-1-carboxylate
CID 177852862
4-(2-Cyano-3-fluorophenoxymethyl)piperidine-1-carboxylic acid tert-butyl ester
CID 24776786
Tert-butyl 4-(4-bromo-2-fluorophenoxy)piperidine-1-carboxylate
CID 24902449
Tert-butyl 3-[(2-cyano-3,5-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 57624936
Tert-butyl 2-[2-(2-cyano-3,5-difluorophenoxy)ethyl]piperidine-1-carboxylate
CID 57624949
Tert-butyl 4-(2-cyano-3,5-difluorophenoxy)piperidine-1-carboxylate
CID 57624994
(1-Methylcyclopropyl) 4-[(4-bromo-2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 57930199
Tert-butyl 4-[(4-bromo-2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 57930210
Tert-butyl 4-(4-cyano-2-fluorophenoxy)piperidine-1-carboxylate
CID 57933849
Tert-butyl 4-[3-(4-bromo-2,5-difluorophenoxy)propyl]piperidine-1-carboxylate
CID 59233988
Tert-butyl 4-[3-(4-bromo-2,3-difluorophenoxy)propyl]piperidine-1-carboxylate
CID 59234006

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate (CID 118979821) is tert-butyl (3R,4S)-4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2c(F)cc(Br)cc2C#N)[C@H](F)C1.
What is the InChIKey of tert-butyl (3R,4S)-4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate?
The InChIKey is SGRYLKZHECRFJR-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H19BrF2N2O3/c1-17(2,3)25-16(23)22-5-4-14(13(20)9-22)24-15-10(8-21)6-11(18)7-12(15)19/h6-7,13-14H,4-5,9H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate?
tert-butyl (3R,4S)-4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate has a molecular weight of 417.25 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 118979821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).