tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-hydroxybutanoate

C15H21BrO3 — CID 157153088

IUPACtert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-hydroxybutanoate
SMILESCC(C)(C)OC(=O)C[C@H](CO)Cc1ccc(Br)cc1
InChIInChI=1S/C15H21BrO3/c1-15(2,3)19-14(18)9-12(10-17)8-11-4-6-13(16)7-5-11/h4-7,12,17H,8-10H2,1-3H3/t12-/m1/s1
InChIKeyALMGIUVMXOCXPR-GFCCVEGCSA-N
MW329.23 g/mol
LogP3.33
Rot. Bonds5

About tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-hydroxybutanoate

tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-hydroxybutanoate (PubChem CID 157153088) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-hydroxybutanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-hydroxybutanoate
PubChem CID157153088
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Nametert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-hydroxybutanoate
SMILESCC(C)(C)OC(=O)C[C@H](CO)Cc1ccc(Br)cc1
InChIInChI=1S/C15H21BrO3/c1-15(2,3)19-14(18)9-12(10-17)8-11-4-6-13(16)7-5-11/h4-7,12,17H,8-10H2,1-3H3/t12-/m1/s1
InChIKeyALMGIUVMXOCXPR-GFCCVEGCSA-N
XLogP3.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-hydroxybutanoate?
The IUPAC name of tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-hydroxybutanoate (CID 157153088) is tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-hydroxybutanoate.
What is the SMILES notation for tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-hydroxybutanoate?
The canonical SMILES for tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-hydroxybutanoate is CC(C)(C)OC(=O)C[C@H](CO)Cc1ccc(Br)cc1.
What is the InChIKey of tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-hydroxybutanoate?
The InChIKey is ALMGIUVMXOCXPR-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-15(2,3)19-14(18)9-12(10-17)8-11-4-6-13(16)7-5-11/h4-7,12,17H,8-10H2,1-3H3/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-hydroxybutanoate?
tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-hydroxybutanoate has a molecular weight of 329.23 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-hydroxybutanoate is sourced from PubChem (CID 157153088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).