tert-butyl 4-(3-bromophenyl)-4-hydroxy-2-methylpiperidine-1-carboxylate

C17H24BrNO3 — CID 166008850

IUPACtert-butyl 4-(3-bromophenyl)-4-hydroxy-2-methylpiperidine-1-carboxylate
SMILESCC1CC(O)(c2cccc(Br)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24BrNO3/c1-12-11-17(21,13-6-5-7-14(18)10-13)8-9-19(12)15(20)22-16(2,3)4/h5-7,10,12,21H,8-9,11H2,1-4H3
InChIKeyVJTIRNINKXTKBG-UHFFFAOYSA-N
MW370.29 g/mol
LogP4.06
Rot. Bonds1

About tert-butyl 4-(3-bromophenyl)-4-hydroxy-2-methylpiperidine-1-carboxylate

tert-butyl 4-(3-bromophenyl)-4-hydroxy-2-methylpiperidine-1-carboxylate (PubChem CID 166008850) has the molecular formula C17H24BrNO3 and a molecular weight of 370.29 g/mol. Its IUPAC name is tert-butyl 4-(3-bromophenyl)-4-hydroxy-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromophenyl)-4-hydroxy-2-methylpiperidine-1-carboxylate
PubChem CID166008850
Molecular FormulaC17H24BrNO3
Molecular Weight370.29 g/mol
Exact Mass369.09
IUPAC Nametert-butyl 4-(3-bromophenyl)-4-hydroxy-2-methylpiperidine-1-carboxylate
SMILESCC1CC(O)(c2cccc(Br)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24BrNO3/c1-12-11-17(21,13-6-5-7-14(18)10-13)8-9-19(12)15(20)22-16(2,3)4/h5-7,10,12,21H,8-9,11H2,1-4H3
InChIKeyVJTIRNINKXTKBG-UHFFFAOYSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
CID 101245803
tert-butyl 4-(3-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 58993478
tert-butyl (2S,4S)-4-hydroxy-4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidine-1-carboxylate
CID 129391488
tert-butyl 4,4-ditert-butyl-2-methylpiperidine-1-carboxylate
CID 156630485
tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate
CID 66570173
tert-butyl 4-(aminomethyl)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 83851170
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl 4-(3-aminophenyl)-4-hydroxypiperidine-1-carboxylate
CID 66712303
tert-butyl 1,10-dimethyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 155894383
tert-butyl (5R,7S)-7-methyl-1-(6-methyl-2-pyridinyl)-2-thia-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 123623608
tert-butyl (5R,7S)-7-methyl-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 70169773
tert-butyl (2S,4S)-4-hydroxy-2-methyl-4-(2-methylpropyl)piperidine-1-carboxylate
CID 129410392

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromophenyl)-4-hydroxy-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromophenyl)-4-hydroxy-2-methylpiperidine-1-carboxylate (CID 166008850) is tert-butyl 4-(3-bromophenyl)-4-hydroxy-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromophenyl)-4-hydroxy-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromophenyl)-4-hydroxy-2-methylpiperidine-1-carboxylate is CC1CC(O)(c2cccc(Br)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(3-bromophenyl)-4-hydroxy-2-methylpiperidine-1-carboxylate?
The InChIKey is VJTIRNINKXTKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO3/c1-12-11-17(21,13-6-5-7-14(18)10-13)8-9-19(12)15(20)22-16(2,3)4/h5-7,10,12,21H,8-9,11H2,1-4H3.
What are the key properties of tert-butyl 4-(3-bromophenyl)-4-hydroxy-2-methylpiperidine-1-carboxylate?
tert-butyl 4-(3-bromophenyl)-4-hydroxy-2-methylpiperidine-1-carboxylate has a molecular weight of 370.29 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromophenyl)-4-hydroxy-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 166008850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).