tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate

C17H24BrNO3 — CID 159393378

IUPACtert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
SMILESCc1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(Br)c1
InChIInChI=1S/C17H24BrNO3/c1-12-5-6-15(14(18)11-12)21-13-7-9-19(10-8-13)16(20)22-17(2,3)4/h5-6,11,13H,7-10H2,1-4H3
InChIKeyJZALLCIPPAMRSK-UHFFFAOYSA-N
MW370.29 g/mol
LogP4.54
Rot. Bonds2

About tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate

tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate (PubChem CID 159393378) has the molecular formula C17H24BrNO3 and a molecular weight of 370.29 g/mol. Its IUPAC name is tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
PubChem CID159393378
Molecular FormulaC17H24BrNO3
Molecular Weight370.29 g/mol
Exact Mass369.09
IUPAC Nametert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
SMILESCc1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(Br)c1
InChIInChI=1S/C17H24BrNO3/c1-12-5-6-15(14(18)11-12)21-13-7-9-19(10-8-13)16(20)22-17(2,3)4/h5-6,11,13H,7-10H2,1-4H3
InChIKeyJZALLCIPPAMRSK-UHFFFAOYSA-N
XLogP4.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 122634557
tert-butyl 4-(6-methylquinolin-4-yl)oxypiperidine-1-carboxylate
CID 143199953
tert-butyl 4-[(5-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidine-1-carboxylate
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tert-butyl 4-(5-bromoisoquinolin-8-yl)oxypiperidine-1-carboxylate
CID 130367043
tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate
CID 168509836
tert-butyl 4-(3-chloro-2-fluoro-5-methylphenoxy)piperidine-1-carboxylate
CID 118359717
tert-butyl 4-[(2-bromo-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 166607251
2-bromo-1-cyclobutyloxy-4-methylbenzene
CID 84702402
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 4-(4-amino-2-propan-2-ylphenoxy)piperidine-1-carboxylate
CID 18542592
tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
CID 103618172

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate (CID 159393378) is tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate is Cc1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(Br)c1.
What is the InChIKey of tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate?
The InChIKey is JZALLCIPPAMRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO3/c1-12-5-6-15(14(18)11-12)21-13-7-9-19(10-8-13)16(20)22-17(2,3)4/h5-6,11,13H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate?
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate has a molecular weight of 370.29 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 159393378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).