tert-butyl 4-[3-bromo-2-cyano-6-(trideuteriomethoxy)phenoxy]-3,3-difluoropiperidine-1-carboxylate

C18H21BrF2N2O4 — CID 156900141

IUPACtert-butyl 4-[3-bromo-2-cyano-6-(trideuteriomethoxy)phenoxy]-3,3-difluoropiperidine-1-carboxylate
SMILES[2H]C([2H])([2H])Oc1ccc(Br)c(C#N)c1OC1CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C18H21BrF2N2O4/c1-17(2,3)27-16(24)23-8-7-14(18(20,21)10-23)26-15-11(9-22)12(19)5-6-13(15)25-4/h5-6,14H,7-8,10H2,1-4H3/i4D3
InChIKeyWRLDGBJSJPCGTF-GKOSEXJESA-N
MW450.29 g/mol
LogP4.35
Rot. Bonds4

About tert-butyl 4-[3-bromo-2-cyano-6-(trideuteriomethoxy)phenoxy]-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-[3-bromo-2-cyano-6-(trideuteriomethoxy)phenoxy]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 156900141) has the molecular formula C18H21BrF2N2O4 and a molecular weight of 450.29 g/mol. Its IUPAC name is tert-butyl 4-[3-bromo-2-cyano-6-(trideuteriomethoxy)phenoxy]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-bromo-2-cyano-6-(trideuteriomethoxy)phenoxy]-3,3-difluoropiperidine-1-carboxylate
PubChem CID156900141
Molecular FormulaC18H21BrF2N2O4
Molecular Weight450.29 g/mol
Exact Mass449.08
IUPAC Nametert-butyl 4-[3-bromo-2-cyano-6-(trideuteriomethoxy)phenoxy]-3,3-difluoropiperidine-1-carboxylate
SMILES[2H]C([2H])([2H])Oc1ccc(Br)c(C#N)c1OC1CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C18H21BrF2N2O4/c1-17(2,3)27-16(24)23-8-7-14(18(20,21)10-23)26-15-11(9-22)12(19)5-6-13(15)25-4/h5-6,14H,7-8,10H2,1-4H3/i4D3
InChIKeyWRLDGBJSJPCGTF-GKOSEXJESA-N
XLogP4.35
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[3-bromo-2-cyano-6-(trideuteriomethoxy)phenoxy]-3,3-difluoropiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,4R)-4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylate
CID 118189471
(3R,4S)-tert-butyl 4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylate
CID 118189751
Tert-butyl 4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate
CID 118979048
(S)-tert-butyl 4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate
CID 118979049
Tert-butyl 4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylate
CID 118979179
Butyl 4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate
CID 118979394
Tert-butyl 4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate
CID 118979818
(3R,4S)-tert-butyl 4-(4-bromo-2-cyano-6-fluorophenoxy)-3-fluoropiperidine-1-carboxylate
CID 118979821
tert-butyl (4S)-4-(4-bromo-2-cyanophenoxy)-3-fluoropiperidine-1-carboxylate
CID 118979927
(S)-tert-butyl 4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate Sodium hydride
CID 121249110
Tert-butyl 4-[2-bromo-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 135387574
Tert-butyl 4-(4-bromo-2-cyano-5-methylphenoxy)-3,3-difluoropiperidine-1-carboxylate
CID 138576619

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-bromo-2-cyano-6-(trideuteriomethoxy)phenoxy]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-bromo-2-cyano-6-(trideuteriomethoxy)phenoxy]-3,3-difluoropiperidine-1-carboxylate (CID 156900141) is tert-butyl 4-[3-bromo-2-cyano-6-(trideuteriomethoxy)phenoxy]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-bromo-2-cyano-6-(trideuteriomethoxy)phenoxy]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-bromo-2-cyano-6-(trideuteriomethoxy)phenoxy]-3,3-difluoropiperidine-1-carboxylate is [2H]C([2H])([2H])Oc1ccc(Br)c(C#N)c1OC1CCN(C(=O)OC(C)(C)C)CC1(F)F.
What is the InChIKey of tert-butyl 4-[3-bromo-2-cyano-6-(trideuteriomethoxy)phenoxy]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is WRLDGBJSJPCGTF-GKOSEXJESA-N. The full InChI is InChI=1S/C18H21BrF2N2O4/c1-17(2,3)27-16(24)23-8-7-14(18(20,21)10-23)26-15-11(9-22)12(19)5-6-13(15)25-4/h5-6,14H,7-8,10H2,1-4H3/i4D3.
What are the key properties of tert-butyl 4-[3-bromo-2-cyano-6-(trideuteriomethoxy)phenoxy]-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-[3-bromo-2-cyano-6-(trideuteriomethoxy)phenoxy]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 450.29 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-bromo-2-cyano-6-(trideuteriomethoxy)phenoxy]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 156900141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).