tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate

C17H24BrNO3 — CID 18379530

IUPACtert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate
SMILESCc1cc(Br)ccc1C1(O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H24BrNO3/c1-12-11-13(18)5-6-14(12)17(21)7-9-19(10-8-17)15(20)22-16(2,3)4/h5-6,11,21H,7-10H2,1-4H3
InChIKeyGQLRKACYRGLTJJ-UHFFFAOYSA-N
MW370.29 g/mol
LogP3.98
Rot. Bonds1

About tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 18379530) has the molecular formula C17H24BrNO3 and a molecular weight of 370.29 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate
PubChem CID18379530
Molecular FormulaC17H24BrNO3
Molecular Weight370.29 g/mol
Exact Mass369.09
IUPAC Nametert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate
SMILESCc1cc(Br)ccc1C1(O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H24BrNO3/c1-12-11-13(18)5-6-14(12)17(21)7-9-19(10-8-17)15(20)22-16(2,3)4/h5-6,11,21H,7-10H2,1-4H3
InChIKeyGQLRKACYRGLTJJ-UHFFFAOYSA-N
XLogP3.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[4-(2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-hydroxypiperidine-1-carboxylate
CID 67170370
tert-butyl 5-bromospiro[indene-1,4'-piperidine]-1'-carboxylate
CID 10451390
tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123559362
tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)-6-methyl-3-pyridinyl]piperidine-1-carboxylate
CID 118174318
acetaldehyde;tert-butyl 5-bromo-1-methylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate;ethane
CID 143192754
tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 22626861
tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate
CID 140766642
tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
CID 71512889
tert-butyl 4-hydroxy-4-[2-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 69152676
tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 118053135
tert-butyl 4-(3-aminophenyl)-4-hydroxypiperidine-1-carboxylate
CID 66712303
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate (CID 18379530) is tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate is Cc1cc(Br)ccc1C1(O)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is GQLRKACYRGLTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO3/c1-12-11-13(18)5-6-14(12)17(21)7-9-19(10-8-17)15(20)22-16(2,3)4/h5-6,11,21H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 370.29 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 18379530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).