tert-butyl 4-[(4-bromo-3-propoxyphenyl)methyl]piperidine-1-carboxylate

C20H30BrNO3 — CID 58270887

IUPACtert-butyl 4-[(4-bromo-3-propoxyphenyl)methyl]piperidine-1-carboxylate
SMILESCCCOc1cc(CC2CCN(C(=O)OC(C)(C)C)CC2)ccc1Br
InChIInChI=1S/C20H30BrNO3/c1-5-12-24-18-14-16(6-7-17(18)21)13-15-8-10-22(11-9-15)19(23)25-20(2,3)4/h6-7,14-15H,5,8-13H2,1-4H3
InChIKeyWDHUNIAYBBDIHY-UHFFFAOYSA-N
MW412.37 g/mol
LogP5.43
Rot. Bonds5

About tert-butyl 4-[(4-bromo-3-propoxyphenyl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(4-bromo-3-propoxyphenyl)methyl]piperidine-1-carboxylate (PubChem CID 58270887) has the molecular formula C20H30BrNO3 and a molecular weight of 412.37 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromo-3-propoxyphenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromo-3-propoxyphenyl)methyl]piperidine-1-carboxylate
PubChem CID58270887
Molecular FormulaC20H30BrNO3
Molecular Weight412.37 g/mol
Exact Mass411.14
IUPAC Nametert-butyl 4-[(4-bromo-3-propoxyphenyl)methyl]piperidine-1-carboxylate
SMILESCCCOc1cc(CC2CCN(C(=O)OC(C)(C)C)CC2)ccc1Br
InChIInChI=1S/C20H30BrNO3/c1-5-12-24-18-14-16(6-7-17(18)21)13-15-8-10-22(11-9-15)19(23)25-20(2,3)4/h6-7,14-15H,5,8-13H2,1-4H3
InChIKeyWDHUNIAYBBDIHY-UHFFFAOYSA-N
XLogP5.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromo-3-propoxyphenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromo-3-propoxyphenyl)methyl]piperidine-1-carboxylate (CID 58270887) is tert-butyl 4-[(4-bromo-3-propoxyphenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromo-3-propoxyphenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromo-3-propoxyphenyl)methyl]piperidine-1-carboxylate is CCCOc1cc(CC2CCN(C(=O)OC(C)(C)C)CC2)ccc1Br.
What is the InChIKey of tert-butyl 4-[(4-bromo-3-propoxyphenyl)methyl]piperidine-1-carboxylate?
The InChIKey is WDHUNIAYBBDIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrNO3/c1-5-12-24-18-14-16(6-7-17(18)21)13-15-8-10-22(11-9-15)19(23)25-20(2,3)4/h6-7,14-15H,5,8-13H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-bromo-3-propoxyphenyl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-bromo-3-propoxyphenyl)methyl]piperidine-1-carboxylate has a molecular weight of 412.37 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromo-3-propoxyphenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58270887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).