tert-butyl 4-[(4-bromophenyl)methyl]piperidine-1-carboxylate

C17H24BrNO2 — CID 10760574

IUPACtert-butyl 4-[(4-bromophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C17H24BrNO2/c1-17(2,3)21-16(20)19-10-8-14(9-11-19)12-13-4-6-15(18)7-5-13/h4-7,14H,8-12H2,1-3H3
InChIKeySVYWEEHYJRQGAV-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.64
Rot. Bonds2

About tert-butyl 4-[(4-bromophenyl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(4-bromophenyl)methyl]piperidine-1-carboxylate (PubChem CID 10760574) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromophenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromophenyl)methyl]piperidine-1-carboxylate
PubChem CID10760574
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Nametert-butyl 4-[(4-bromophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C17H24BrNO2/c1-17(2,3)21-16(20)19-10-8-14(9-11-19)12-13-4-6-15(18)7-5-13/h4-7,14H,8-12H2,1-3H3
InChIKeySVYWEEHYJRQGAV-UHFFFAOYSA-N
XLogP4.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl 4-phenylpiperidine-1-carboxylate
CID 10015811
1-N-Boc-4-(4-bromophenyl)piperidine
CID 27281782
8-[(S)-1-(4-Bromo-phenyl)-ethyl]-6-oxa-8-aza-spiro[4.5]dec-2-en-7-one
CID 56596485
tert-butyl N-[(4-bromophenyl)methyl]-N-methylcarbamate
CID 59166082
Tert-butyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 11312007
US11078186, Example 4
CID 134498594
US11078186, Example 1
CID 134498612
4-(4-Bromobenzyl)piperazine, N1-BOC protected
CID 2795519
[2-(4-Bromo-phenyl)ethyl]-carbamic acid tert-butyl ester
CID 14221818
tert-Butyl 4-(3-bromophenyl)piperidine-1-carboxylate
CID 40425223
tert-Butyl 6-bromo-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylate
CID 49760968
tert-Butyl 6-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 49761184

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromophenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromophenyl)methyl]piperidine-1-carboxylate (CID 10760574) is tert-butyl 4-[(4-bromophenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromophenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromophenyl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2ccc(Br)cc2)CC1.
What is the InChIKey of tert-butyl 4-[(4-bromophenyl)methyl]piperidine-1-carboxylate?
The InChIKey is SVYWEEHYJRQGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-17(2,3)21-16(20)19-10-8-14(9-11-19)12-13-4-6-15(18)7-5-13/h4-7,14H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-bromophenyl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-bromophenyl)methyl]piperidine-1-carboxylate has a molecular weight of 354.29 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromophenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 10760574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).