(2-bromophenyl)methyl 2-[(2-methylpropan-2-yl)oxy]acetate

C13H17BrO3 — CID 23518844

IUPAC(2-bromophenyl)methyl 2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCC(C)(C)OCC(=O)OCc1ccccc1Br
InChIInChI=1S/C13H17BrO3/c1-13(2,3)17-9-12(15)16-8-10-6-4-5-7-11(10)14/h4-7H,8-9H2,1-3H3
InChIKeyLPEZQINQWOBJHA-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.31
Rot. Bonds4

About (2-bromophenyl)methyl 2-[(2-methylpropan-2-yl)oxy]acetate

(2-bromophenyl)methyl 2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 23518844) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is (2-bromophenyl)methyl 2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID23518844
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name(2-bromophenyl)methyl 2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCC(C)(C)OCC(=O)OCc1ccccc1Br
InChIInChI=1S/C13H17BrO3/c1-13(2,3)17-9-12(15)16-8-10-6-4-5-7-11(10)14/h4-7H,8-9H2,1-3H3
InChIKeyLPEZQINQWOBJHA-UHFFFAOYSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-bromo-2-[(2-methylpropan-2-yl)oxymethyl]benzene
CID 58013688
(2-bromophenyl)methyl 2-(methylamino)acetate
CID 82824076
(2-bromophenyl)methyl 3-amino-2-hydroxy-2-methylpropanoate
CID 82823326
(2-bromophenyl)methyl 3-amino-2,3-dimethylbutanoate
CID 102132563
(2-bromophenyl)methyl (2S)-2-aminopropanoate
CID 82823528
(2-bromophenyl)methyl 3-(propan-2-ylamino)propanoate
CID 82824277
(2-bromophenyl)methyl 3-(2-aminophenyl)propanoate
CID 107273925
1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91708623
5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate
CID 91708468
2-(2-bromophenyl)ethyl 3-fluoro-3-methylbutanoate
CID 135067678
(2-bromophenyl)methyl 2-(2-nitrophenyl)acetate
CID 55316012
[(3-bromo-2-methylbenzoyl)amino] 2-[(2-methylpropan-2-yl)oxy]acetate
CID 175156167

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of (2-bromophenyl)methyl 2-[(2-methylpropan-2-yl)oxy]acetate (CID 23518844) is (2-bromophenyl)methyl 2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for (2-bromophenyl)methyl 2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for (2-bromophenyl)methyl 2-[(2-methylpropan-2-yl)oxy]acetate is CC(C)(C)OCC(=O)OCc1ccccc1Br.
What is the InChIKey of (2-bromophenyl)methyl 2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is LPEZQINQWOBJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-13(2,3)17-9-12(15)16-8-10-6-4-5-7-11(10)14/h4-7H,8-9H2,1-3H3.
What are the key properties of (2-bromophenyl)methyl 2-[(2-methylpropan-2-yl)oxy]acetate?
(2-bromophenyl)methyl 2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 301.18 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl 2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 23518844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).