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

C16H22BrNO2 — CID 175861309

IUPACtert-butyl 1-(4-bromophenyl)piperidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCCN1c1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO2/c1-16(2,3)20-15(19)14-6-4-5-11-18(14)13-9-7-12(17)8-10-13/h7-10,14H,4-6,11H2,1-3H3
InChIKeyVQYKXNYHDRFKJR-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.15
Rot. Bonds2

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

tert-butyl 1-(4-bromophenyl)piperidine-2-carboxylate (PubChem CID 175861309) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is tert-butyl 1-(4-bromophenyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(4-bromophenyl)piperidine-2-carboxylate
PubChem CID175861309
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Nametert-butyl 1-(4-bromophenyl)piperidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCCN1c1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO2/c1-16(2,3)20-15(19)14-6-4-5-11-18(14)13-9-7-12(17)8-10-13/h7-10,14H,4-6,11H2,1-3H3
InChIKeyVQYKXNYHDRFKJR-UHFFFAOYSA-N
XLogP4.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(4-bromophenyl)piperidine-2-carboxylate?
The IUPAC name of tert-butyl 1-(4-bromophenyl)piperidine-2-carboxylate (CID 175861309) is tert-butyl 1-(4-bromophenyl)piperidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(4-bromophenyl)piperidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-(4-bromophenyl)piperidine-2-carboxylate is CC(C)(C)OC(=O)C1CCCCN1c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 1-(4-bromophenyl)piperidine-2-carboxylate?
The InChIKey is VQYKXNYHDRFKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-16(2,3)20-15(19)14-6-4-5-11-18(14)13-9-7-12(17)8-10-13/h7-10,14H,4-6,11H2,1-3H3.
What are the key properties of tert-butyl 1-(4-bromophenyl)piperidine-2-carboxylate?
tert-butyl 1-(4-bromophenyl)piperidine-2-carboxylate has a molecular weight of 340.26 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(4-bromophenyl)piperidine-2-carboxylate is sourced from PubChem (CID 175861309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).