(3S)-3-(2-bromo-4-tert-butylphenoxy)piperidine

C15H22BrNO — CID 86322142

IUPAC(3S)-3-(2-bromo-4-tert-butylphenoxy)piperidine
SMILESCC(C)(C)c1ccc(O[C@H]2CCCNC2)c(Br)c1
InChIInChI=1S/C15H22BrNO/c1-15(2,3)11-6-7-14(13(16)9-11)18-12-5-4-8-17-10-12/h6-7,9,12,17H,4-5,8,10H2,1-3H3/t12-/m0/s1
InChIKeyZKCOQRLXBYJZCY-LBPRGKRZSA-N
MW312.25 g/mol
LogP3.88
Rot. Bonds2

About (3S)-3-(2-bromo-4-tert-butylphenoxy)piperidine

(3S)-3-(2-bromo-4-tert-butylphenoxy)piperidine (PubChem CID 86322142) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is (3S)-3-(2-bromo-4-tert-butylphenoxy)piperidine.

Molecular Properties

Compound Name(3S)-3-(2-bromo-4-tert-butylphenoxy)piperidine
PubChem CID86322142
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name(3S)-3-(2-bromo-4-tert-butylphenoxy)piperidine
SMILESCC(C)(C)c1ccc(O[C@H]2CCCNC2)c(Br)c1
InChIInChI=1S/C15H22BrNO/c1-15(2,3)11-6-7-14(13(16)9-11)18-12-5-4-8-17-10-12/h6-7,9,12,17H,4-5,8,10H2,1-3H3/t12-/m0/s1
InChIKeyZKCOQRLXBYJZCY-LBPRGKRZSA-N
XLogP3.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-bromo-4-tert-butylphenoxy)piperidine
CID 56830744
3-(2,4-dibromophenoxy)piperidine;hydrochloride
CID 53409178
3-(2-bromo-4-fluorophenoxy)piperidine
CID 24902400
3-bromo-4-[(3S)-piperidin-3-yl]oxybenzamide
CID 82800343
(3S)-3-(4-bromo-2-methylphenoxy)piperidine
CID 26191633
3-(4-tert-butylphenoxy)piperidine;molecular hydrogen
CID 144656061
(3R)-3-(2-bromo-4-propan-2-ylphenoxy)pyrrolidine
CID 86322122
3-(2,4-dibromophenoxy)pyrrolidine
CID 53409181
(3S)-3-(4-bromo-2-chlorophenoxy)piperidine
CID 86317840
3-[2-bromo-4-[2-[3-bromo-4-(3-hydroxycyclohexyl)oxyphenyl]propan-2-yl]phenoxy]cyclohexan-1-ol
CID 176584512
3-[2-fluoro-5-(trifluoromethyl)phenoxy]piperidine
CID 83807041
3-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine;hydrochloride
CID 56830692

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-bromo-4-tert-butylphenoxy)piperidine?
The IUPAC name of (3S)-3-(2-bromo-4-tert-butylphenoxy)piperidine (CID 86322142) is (3S)-3-(2-bromo-4-tert-butylphenoxy)piperidine.
What is the SMILES notation for (3S)-3-(2-bromo-4-tert-butylphenoxy)piperidine?
The canonical SMILES for (3S)-3-(2-bromo-4-tert-butylphenoxy)piperidine is CC(C)(C)c1ccc(O[C@H]2CCCNC2)c(Br)c1.
What is the InChIKey of (3S)-3-(2-bromo-4-tert-butylphenoxy)piperidine?
The InChIKey is ZKCOQRLXBYJZCY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-15(2,3)11-6-7-14(13(16)9-11)18-12-5-4-8-17-10-12/h6-7,9,12,17H,4-5,8,10H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-3-(2-bromo-4-tert-butylphenoxy)piperidine?
(3S)-3-(2-bromo-4-tert-butylphenoxy)piperidine has a molecular weight of 312.25 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-bromo-4-tert-butylphenoxy)piperidine is sourced from PubChem (CID 86322142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).