tert-butyl 4-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methoxymethyl]piperidine-1-carboxylate

C21H27BrN2O4 — CID 53397367

IUPACtert-butyl 4-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methoxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCc2cc(-c3ccc(Br)cc3)on2)CC1
InChIInChI=1S/C21H27BrN2O4/c1-21(2,3)27-20(25)24-10-8-15(9-11-24)13-26-14-18-12-19(28-23-18)16-4-6-17(22)7-5-16/h4-7,12,15H,8-11,13-14H2,1-3H3
InChIKeyFETHEQAWDAIXER-UHFFFAOYSA-N
MW451.36 g/mol
LogP5.27
Rot. Bonds5

About tert-butyl 4-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methoxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methoxymethyl]piperidine-1-carboxylate (PubChem CID 53397367) has the molecular formula C21H27BrN2O4 and a molecular weight of 451.36 g/mol. Its IUPAC name is tert-butyl 4-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methoxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methoxymethyl]piperidine-1-carboxylate
PubChem CID53397367
Molecular FormulaC21H27BrN2O4
Molecular Weight451.36 g/mol
Exact Mass450.12
IUPAC Nametert-butyl 4-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methoxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCc2cc(-c3ccc(Br)cc3)on2)CC1
InChIInChI=1S/C21H27BrN2O4/c1-21(2,3)27-20(25)24-10-8-15(9-11-24)13-26-14-18-12-19(28-23-18)16-4-6-17(22)7-5-16/h4-7,12,15H,8-11,13-14H2,1-3H3
InChIKeyFETHEQAWDAIXER-UHFFFAOYSA-N
XLogP5.27
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.36
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate
CID 162741845
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 118053135
tert-butyl 4-[[3-(chloromethyl)phenyl]methoxymethyl]piperidine-1-carboxylate
CID 126758413
tert-butyl 4-[(4-bromophenyl)methylsulfonylmethyl]piperidine-1-carboxylate
CID 148568248
tert-butyl 4-[(1R,2S)-2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
CID 118387877
tert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate
CID 155231666
tert-butyl 4-[[(2R)-oxiran-2-yl]methoxymethyl]piperidine-1-carboxylate
CID 97179772
tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate
CID 97171377
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate
CID 174556643
methyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,2-oxazole-5-carboxylate
CID 162444848

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methoxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methoxymethyl]piperidine-1-carboxylate (CID 53397367) is tert-butyl 4-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methoxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methoxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methoxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COCc2cc(-c3ccc(Br)cc3)on2)CC1.
What is the InChIKey of tert-butyl 4-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methoxymethyl]piperidine-1-carboxylate?
The InChIKey is FETHEQAWDAIXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O4/c1-21(2,3)27-20(25)24-10-8-15(9-11-24)13-26-14-18-12-19(28-23-18)16-4-6-17(22)7-5-16/h4-7,12,15H,8-11,13-14H2,1-3H3.
What are the key properties of tert-butyl 4-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methoxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methoxymethyl]piperidine-1-carboxylate has a molecular weight of 451.36 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methoxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 53397367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).