tert-butyl 2-[3-(2-bromophenyl)propoxy]acetate

C15H21BrO3 — CID 118947551

IUPACtert-butyl 2-[3-(2-bromophenyl)propoxy]acetate
SMILESCC(C)(C)OC(=O)COCCCc1ccccc1Br
InChIInChI=1S/C15H21BrO3/c1-15(2,3)19-14(17)11-18-10-6-8-12-7-4-5-9-13(12)16/h4-5,7,9H,6,8,10-11H2,1-3H3
InChIKeySGTYPBRKWRUSHB-UHFFFAOYSA-N
MW329.23 g/mol
LogP3.74
Rot. Bonds6

About tert-butyl 2-[3-(2-bromophenyl)propoxy]acetate

tert-butyl 2-[3-(2-bromophenyl)propoxy]acetate (PubChem CID 118947551) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is tert-butyl 2-[3-(2-bromophenyl)propoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(2-bromophenyl)propoxy]acetate
PubChem CID118947551
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Nametert-butyl 2-[3-(2-bromophenyl)propoxy]acetate
SMILESCC(C)(C)OC(=O)COCCCc1ccccc1Br
InChIInChI=1S/C15H21BrO3/c1-15(2,3)19-14(17)11-18-10-6-8-12-7-4-5-9-13(12)16/h4-5,7,9H,6,8,10-11H2,1-3H3
InChIKeySGTYPBRKWRUSHB-UHFFFAOYSA-N
XLogP3.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174483797
CID 174483797
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
3-(2-bromophenyl)propanoic acid;tert-butyl 3-(2-bromophenyl)propanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane
CID 167558642
benzene;tert-butyl 2-ethoxyacetate
CID 174357524
methyl (2S)-6-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 11003896
2-(2-bromophenyl)ethyl 3-fluoro-3-methylbutanoate
CID 135067678
tert-butyl (2R)-4-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate
CID 169408791
3-(2-bromophenyl)propyl methanesulfonate
CID 15364879
(2-bromophenyl)methyl 2-[(2-methylpropan-2-yl)oxy]acetate
CID 23518844
tert-butyl 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]acetate
CID 126480423
tert-butyl 4-[3-(3-bromo-2-methylphenyl)propoxy]piperidine-1-carboxylate
CID 170321806
methyl 4-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]hexyl]benzoate
CID 158943277

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2-bromophenyl)propoxy]acetate?
The IUPAC name of tert-butyl 2-[3-(2-bromophenyl)propoxy]acetate (CID 118947551) is tert-butyl 2-[3-(2-bromophenyl)propoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-(2-bromophenyl)propoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-(2-bromophenyl)propoxy]acetate is CC(C)(C)OC(=O)COCCCc1ccccc1Br.
What is the InChIKey of tert-butyl 2-[3-(2-bromophenyl)propoxy]acetate?
The InChIKey is SGTYPBRKWRUSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-15(2,3)19-14(17)11-18-10-6-8-12-7-4-5-9-13(12)16/h4-5,7,9H,6,8,10-11H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(2-bromophenyl)propoxy]acetate?
tert-butyl 2-[3-(2-bromophenyl)propoxy]acetate has a molecular weight of 329.23 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(2-bromophenyl)propoxy]acetate is sourced from PubChem (CID 118947551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).