tert-butyl 4-(4-bromophenyl)-2-methoxypiperidine-1-carboxylate

C17H24BrNO3 — CID 164585394

IUPACtert-butyl 4-(4-bromophenyl)-2-methoxypiperidine-1-carboxylate
SMILESCOC1CC(c2ccc(Br)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24BrNO3/c1-17(2,3)22-16(20)19-10-9-13(11-15(19)21-4)12-5-7-14(18)8-6-12/h5-8,13,15H,9-11H2,1-4H3
InChIKeyJJQURAQHDXJJOP-UHFFFAOYSA-N
MW370.29 g/mol
LogP4.54
Rot. Bonds2

About tert-butyl 4-(4-bromophenyl)-2-methoxypiperidine-1-carboxylate

tert-butyl 4-(4-bromophenyl)-2-methoxypiperidine-1-carboxylate (PubChem CID 164585394) has the molecular formula C17H24BrNO3 and a molecular weight of 370.29 g/mol. Its IUPAC name is tert-butyl 4-(4-bromophenyl)-2-methoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromophenyl)-2-methoxypiperidine-1-carboxylate
PubChem CID164585394
Molecular FormulaC17H24BrNO3
Molecular Weight370.29 g/mol
Exact Mass369.09
IUPAC Nametert-butyl 4-(4-bromophenyl)-2-methoxypiperidine-1-carboxylate
SMILESCOC1CC(c2ccc(Br)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24BrNO3/c1-17(2,3)22-16(20)19-10-9-13(11-15(19)21-4)12-5-7-14(18)8-6-12/h5-8,13,15H,9-11H2,1-4H3
InChIKeyJJQURAQHDXJJOP-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 (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl (2R)-2-methoxyazetidine-1-carboxylate
CID 174358225
tert-butyl (2S,4S)-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
CID 101245812
tert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate
CID 97305072
tert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate
CID 177300820
tert-butyl (2S,4S)-4-(4-chloro-3-methylphenyl)-2-methoxypyrrolidine-1-carboxylate
CID 124562461
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-2-carboxylic acid
CID 45073940
tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane
CID 175320052
tert-butyl 2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 85292256
tert-butyl 2-(4-bromophenyl)-4,4-difluoropiperidine-1-carboxylate
CID 164536876
1-O-tert-butyl 2-O-ethyl (2S,3R)-3-(4-bromophenyl)pyrrolidine-1,2-dicarboxylate
CID 11153739
tert-butyl 3-(4-bromophenyl)-2-sulfanylazetidine-1-carboxylate
CID 175385818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromophenyl)-2-methoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromophenyl)-2-methoxypiperidine-1-carboxylate (CID 164585394) is tert-butyl 4-(4-bromophenyl)-2-methoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromophenyl)-2-methoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromophenyl)-2-methoxypiperidine-1-carboxylate is COC1CC(c2ccc(Br)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(4-bromophenyl)-2-methoxypiperidine-1-carboxylate?
The InChIKey is JJQURAQHDXJJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO3/c1-17(2,3)22-16(20)19-10-9-13(11-15(19)21-4)12-5-7-14(18)8-6-12/h5-8,13,15H,9-11H2,1-4H3.
What are the key properties of tert-butyl 4-(4-bromophenyl)-2-methoxypiperidine-1-carboxylate?
tert-butyl 4-(4-bromophenyl)-2-methoxypiperidine-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-(4-bromophenyl)-2-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 164585394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).