tert-butyl 3-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)propanoate

C17H23BrO2 — CID 167365314

IUPACtert-butyl 3-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)propanoate
SMILESCC(C)(C)OC(=O)CCC1CCCc2c(Br)cccc21
InChIInChI=1S/C17H23BrO2/c1-17(2,3)20-16(19)11-10-12-6-4-8-14-13(12)7-5-9-15(14)18/h5,7,9,12H,4,6,8,10-11H2,1-3H3
InChIKeyFGGIJPFKLOPBSW-UHFFFAOYSA-N
MW339.27 g/mol
LogP4.99
Rot. Bonds3

About tert-butyl 3-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)propanoate

tert-butyl 3-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)propanoate (PubChem CID 167365314) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)propanoate
PubChem CID167365314
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Nametert-butyl 3-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)propanoate
SMILESCC(C)(C)OC(=O)CCC1CCCc2c(Br)cccc21
InChIInChI=1S/C17H23BrO2/c1-17(2,3)20-16(19)11-10-12-6-4-8-14-13(12)7-5-9-15(14)18/h5,7,9,12H,4,6,8,10-11H2,1-3H3
InChIKeyFGGIJPFKLOPBSW-UHFFFAOYSA-N
XLogP4.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)propanoate?
The IUPAC name of tert-butyl 3-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)propanoate (CID 167365314) is tert-butyl 3-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)propanoate?
The canonical SMILES for tert-butyl 3-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)propanoate is CC(C)(C)OC(=O)CCC1CCCc2c(Br)cccc21.
What is the InChIKey of tert-butyl 3-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)propanoate?
The InChIKey is FGGIJPFKLOPBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-17(2,3)20-16(19)11-10-12-6-4-8-14-13(12)7-5-9-15(14)18/h5,7,9,12H,4,6,8,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)propanoate?
tert-butyl 3-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)propanoate has a molecular weight of 339.27 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)propanoate is sourced from PubChem (CID 167365314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).