tert-butyl 4-(1-bromoethyl)-3-methoxybenzoate

C14H19BrO3 — CID 70352105

IUPACtert-butyl 4-(1-bromoethyl)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)(C)C)ccc1C(C)Br
InChIInChI=1S/C14H19BrO3/c1-9(15)11-7-6-10(8-12(11)17-5)13(16)18-14(2,3)4/h6-9H,1-5H3
InChIKeyOSVQCBSHYLPHQC-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.11
Rot. Bonds3

About tert-butyl 4-(1-bromoethyl)-3-methoxybenzoate

tert-butyl 4-(1-bromoethyl)-3-methoxybenzoate (PubChem CID 70352105) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is tert-butyl 4-(1-bromoethyl)-3-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 4-(1-bromoethyl)-3-methoxybenzoate
PubChem CID70352105
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Nametert-butyl 4-(1-bromoethyl)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)(C)C)ccc1C(C)Br
InChIInChI=1S/C14H19BrO3/c1-9(15)11-7-6-10(8-12(11)17-5)13(16)18-14(2,3)4/h6-9H,1-5H3
InChIKeyOSVQCBSHYLPHQC-UHFFFAOYSA-N
XLogP4.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(1-bromoethyl)benzoate
CID 67484052
tert-butyl 4-formyl-3-methoxybenzoate
CID 10513965
tert-butyl 4-(2-bromoethyl)-3-methoxybenzoate
CID 70352106
tert-butyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-methoxybenzoate
CID 177122523
tert-butyl 4-bromo-3-ethoxybenzoate
CID 146034938
3-methoxy-4-propan-2-ylbenzoic acid
CID 20750185
tert-butyl 4-[(2S)-3-ethoxy-2-methoxy-3-oxopropyl]-3-methoxybenzoate
CID 69417986
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695
tert-butyl 2,4-dimethoxybenzoate
CID 63897355
tert-butyl 2-(3-bromo-2,4-dimethoxyphenyl)propanoate
CID 103523778

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-bromoethyl)-3-methoxybenzoate?
The IUPAC name of tert-butyl 4-(1-bromoethyl)-3-methoxybenzoate (CID 70352105) is tert-butyl 4-(1-bromoethyl)-3-methoxybenzoate.
What is the SMILES notation for tert-butyl 4-(1-bromoethyl)-3-methoxybenzoate?
The canonical SMILES for tert-butyl 4-(1-bromoethyl)-3-methoxybenzoate is COc1cc(C(=O)OC(C)(C)C)ccc1C(C)Br.
What is the InChIKey of tert-butyl 4-(1-bromoethyl)-3-methoxybenzoate?
The InChIKey is OSVQCBSHYLPHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-9(15)11-7-6-10(8-12(11)17-5)13(16)18-14(2,3)4/h6-9H,1-5H3.
What are the key properties of tert-butyl 4-(1-bromoethyl)-3-methoxybenzoate?
tert-butyl 4-(1-bromoethyl)-3-methoxybenzoate has a molecular weight of 315.21 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-bromoethyl)-3-methoxybenzoate is sourced from PubChem (CID 70352105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).