tert-butyl (2S,3S)-2-bromo-3-methoxy-2-methyl-3-phenylpropanoate

C15H21BrO3 — CID 10664094

IUPACtert-butyl (2S,3S)-2-bromo-3-methoxy-2-methyl-3-phenylpropanoate
SMILESCO[C@@H](c1ccccc1)[C@](C)(Br)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21BrO3/c1-14(2,3)19-13(17)15(4,16)12(18-5)11-9-7-6-8-10-11/h6-10,12H,1-5H3/t12-,15-/m0/s1
InChIKeyAQJLJFHVGASDRS-WFASDCNBSA-N
MW329.23 g/mol
LogP3.87
Rot. Bonds4

About tert-butyl (2S,3S)-2-bromo-3-methoxy-2-methyl-3-phenylpropanoate

tert-butyl (2S,3S)-2-bromo-3-methoxy-2-methyl-3-phenylpropanoate (PubChem CID 10664094) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-bromo-3-methoxy-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-bromo-3-methoxy-2-methyl-3-phenylpropanoate
PubChem CID10664094
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Nametert-butyl (2S,3S)-2-bromo-3-methoxy-2-methyl-3-phenylpropanoate
SMILESCO[C@@H](c1ccccc1)[C@](C)(Br)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21BrO3/c1-14(2,3)19-13(17)15(4,16)12(18-5)11-9-7-6-8-10-11/h6-10,12H,1-5H3/t12-,15-/m0/s1
InChIKeyAQJLJFHVGASDRS-WFASDCNBSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.87
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

4-methoxy-3,3-dimethyl-4-phenylbutan-2-one
CID 10420523
3-methoxy-2,2-dimethyl-1,3-diphenylpropan-1-one
CID 100923277
(2-bromo-2,2-difluoro-1-methoxyethyl)benzene
CID 165349696
(3S)-3-methoxy-2,2-dimethyl-3-phenylpropan-1-ol
CID 14871890
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507
tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
CID 102037533
2,2-dichloro-3-methoxy-1,3-diphenylpropan-1-one
CID 13184442
(2,2,2-trifluoro-1-methoxyethyl)benzene
CID 15275027
dimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102476683
bis(2,2-dimethyl-1-phenylpropyl) carbonate
CID 139502993
1-O-benzhydryl 3-O-tert-butyl propanedioate
CID 71746700

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-bromo-3-methoxy-2-methyl-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S,3S)-2-bromo-3-methoxy-2-methyl-3-phenylpropanoate (CID 10664094) is tert-butyl (2S,3S)-2-bromo-3-methoxy-2-methyl-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-bromo-3-methoxy-2-methyl-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S,3S)-2-bromo-3-methoxy-2-methyl-3-phenylpropanoate is CO[C@@H](c1ccccc1)[C@](C)(Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-2-bromo-3-methoxy-2-methyl-3-phenylpropanoate?
The InChIKey is AQJLJFHVGASDRS-WFASDCNBSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-14(2,3)19-13(17)15(4,16)12(18-5)11-9-7-6-8-10-11/h6-10,12H,1-5H3/t12-,15-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-bromo-3-methoxy-2-methyl-3-phenylpropanoate?
tert-butyl (2S,3S)-2-bromo-3-methoxy-2-methyl-3-phenylpropanoate has a molecular weight of 329.23 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-bromo-3-methoxy-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 10664094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).