tert-butyl (4S)-4-(4-bromophenoxy)pentanoate

C15H21BrO3 — CID 153054942

IUPACtert-butyl (4S)-4-(4-bromophenoxy)pentanoate
SMILESC[C@@H](CCC(=O)OC(C)(C)C)Oc1ccc(Br)cc1
InChIInChI=1S/C15H21BrO3/c1-11(5-10-14(17)19-15(2,3)4)18-13-8-6-12(16)7-9-13/h6-9,11H,5,10H2,1-4H3/t11-/m0/s1
InChIKeyVIHIZQADXSZKRX-NSHDSACASA-N
MW329.23 g/mol
LogP4.34
Rot. Bonds5

About tert-butyl (4S)-4-(4-bromophenoxy)pentanoate

tert-butyl (4S)-4-(4-bromophenoxy)pentanoate (PubChem CID 153054942) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is tert-butyl (4S)-4-(4-bromophenoxy)pentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(4-bromophenoxy)pentanoate
PubChem CID153054942
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Nametert-butyl (4S)-4-(4-bromophenoxy)pentanoate
SMILESC[C@@H](CCC(=O)OC(C)(C)C)Oc1ccc(Br)cc1
InChIInChI=1S/C15H21BrO3/c1-11(5-10-14(17)19-15(2,3)4)18-13-8-6-12(16)7-9-13/h6-9,11H,5,10H2,1-4H3/t11-/m0/s1
InChIKeyVIHIZQADXSZKRX-NSHDSACASA-N
XLogP4.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(4-bromophenoxy)pentanoate?
The IUPAC name of tert-butyl (4S)-4-(4-bromophenoxy)pentanoate (CID 153054942) is tert-butyl (4S)-4-(4-bromophenoxy)pentanoate.
What is the SMILES notation for tert-butyl (4S)-4-(4-bromophenoxy)pentanoate?
The canonical SMILES for tert-butyl (4S)-4-(4-bromophenoxy)pentanoate is C[C@@H](CCC(=O)OC(C)(C)C)Oc1ccc(Br)cc1.
What is the InChIKey of tert-butyl (4S)-4-(4-bromophenoxy)pentanoate?
The InChIKey is VIHIZQADXSZKRX-NSHDSACASA-N. The full InChI is InChI=1S/C15H21BrO3/c1-11(5-10-14(17)19-15(2,3)4)18-13-8-6-12(16)7-9-13/h6-9,11H,5,10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(4-bromophenoxy)pentanoate?
tert-butyl (4S)-4-(4-bromophenoxy)pentanoate has a molecular weight of 329.23 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(4-bromophenoxy)pentanoate is sourced from PubChem (CID 153054942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).