tert-butyl 3-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate

C17H23BrO2 — CID 177363725

IUPACtert-butyl 3-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate
SMILESCC(C)(C)OC(=O)CCC1CCc2ccc(Br)cc2C1
InChIInChI=1S/C17H23BrO2/c1-17(2,3)20-16(19)9-5-12-4-6-13-7-8-15(18)11-14(13)10-12/h7-8,11-12H,4-6,9-10H2,1-3H3
InChIKeyLDYNKSZVXIXHCZ-UHFFFAOYSA-N
MW339.27 g/mol
LogP4.68
Rot. Bonds3

About tert-butyl 3-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate

tert-butyl 3-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate (PubChem CID 177363725) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is tert-butyl 3-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate
PubChem CID177363725
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Nametert-butyl 3-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate
SMILESCC(C)(C)OC(=O)CCC1CCc2ccc(Br)cc2C1
InChIInChI=1S/C17H23BrO2/c1-17(2,3)20-16(19)9-5-12-4-6-13-7-8-15(18)11-14(13)10-12/h7-8,11-12H,4-6,9-10H2,1-3H3
InChIKeyLDYNKSZVXIXHCZ-UHFFFAOYSA-N
XLogP4.68
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 ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 3-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate?
The IUPAC name of tert-butyl 3-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate (CID 177363725) is tert-butyl 3-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate?
The canonical SMILES for tert-butyl 3-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate is CC(C)(C)OC(=O)CCC1CCc2ccc(Br)cc2C1.
What is the InChIKey of tert-butyl 3-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate?
The InChIKey is LDYNKSZVXIXHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-17(2,3)20-16(19)9-5-12-4-6-13-7-8-15(18)11-14(13)10-12/h7-8,11-12H,4-6,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate?
tert-butyl 3-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate has a molecular weight of 339.27 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate is sourced from PubChem (CID 177363725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).