tert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate

C23H35BrN2O3 — CID 162741845

IUPACtert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCC2CCN(c3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C23H35BrN2O3/c1-23(2,3)29-22(27)26-14-10-19(11-15-26)17-28-16-18-8-12-25(13-9-18)21-6-4-20(24)5-7-21/h4-7,18-19H,8-17H2,1-3H3
InChIKeyPIMIFFMXLMCITM-UHFFFAOYSA-N
MW467.45 g/mol
LogP5.33
Rot. Bonds5

About tert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate (PubChem CID 162741845) has the molecular formula C23H35BrN2O3 and a molecular weight of 467.45 g/mol. Its IUPAC name is tert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate
PubChem CID162741845
Molecular FormulaC23H35BrN2O3
Molecular Weight467.45 g/mol
Exact Mass466.18
IUPAC Nametert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCC2CCN(c3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C23H35BrN2O3/c1-23(2,3)29-22(27)26-14-10-19(11-15-26)17-28-16-18-8-12-25(13-9-18)21-6-4-20(24)5-7-21/h4-7,18-19H,8-17H2,1-3H3
InChIKeyPIMIFFMXLMCITM-UHFFFAOYSA-N
XLogP5.33
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 118053135
tert-butyl N-[2-[1-(4-bromophenyl)piperidin-4-yl]ethyl]carbamate
CID 86661351
tert-butyl 4-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methoxymethyl]piperidine-1-carboxylate
CID 53397367
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 4-[(4-bromophenyl)methylsulfonylmethyl]piperidine-1-carboxylate
CID 148568248
tert-butyl 4-(3,3,3-trifluoropropoxymethyl)piperidine-1-carboxylate
CID 118481409
tert-butyl 4-[1-[4-(dimethylsulfamoyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178971
[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxymethanesulfinic acid
CID 154944363

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate (CID 162741845) is tert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COCC2CCN(c3ccc(Br)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate?
The InChIKey is PIMIFFMXLMCITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35BrN2O3/c1-23(2,3)29-22(27)26-14-10-19(11-15-26)17-28-16-18-8-12-25(13-9-18)21-6-4-20(24)5-7-21/h4-7,18-19H,8-17H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate has a molecular weight of 467.45 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 162741845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).