methyl (2R,3S)-2-bromo-3-methoxy-2-methylpentanoate

C8H15BrO3 — CID 102110965

IUPACmethyl (2R,3S)-2-bromo-3-methoxy-2-methylpentanoate
SMILESCC[C@H](OC)[C@@](C)(Br)C(=O)OC
InChIInChI=1S/C8H15BrO3/c1-5-6(11-3)8(2,9)7(10)12-4/h6H,5H2,1-4H3/t6-,8+/m0/s1
InChIKeyJNCPHNNHKWMNNI-POYBYMJQSA-N
MW239.11 g/mol
LogP1.74
Rot. Bonds4

About methyl (2R,3S)-2-bromo-3-methoxy-2-methylpentanoate

methyl (2R,3S)-2-bromo-3-methoxy-2-methylpentanoate (PubChem CID 102110965) has the molecular formula C8H15BrO3 and a molecular weight of 239.11 g/mol. Its IUPAC name is methyl (2R,3S)-2-bromo-3-methoxy-2-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-bromo-3-methoxy-2-methylpentanoate
PubChem CID102110965
Molecular FormulaC8H15BrO3
Molecular Weight239.11 g/mol
Exact Mass238.02
IUPAC Namemethyl (2R,3S)-2-bromo-3-methoxy-2-methylpentanoate
SMILESCC[C@H](OC)[C@@](C)(Br)C(=O)OC
InChIInChI=1S/C8H15BrO3/c1-5-6(11-3)8(2,9)7(10)12-4/h6H,5H2,1-4H3/t6-,8+/m0/s1
InChIKeyJNCPHNNHKWMNNI-POYBYMJQSA-N
XLogP1.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 51.74
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

methyl (3S)-2-bromo-3-[dimethyl(prop-2-enyl)silyl]oxy-2-methylpentanoate
CID 101491917
methyl 2-bromo-2,3-dimethylbutanoate
CID 13167259
diethyl 2-(1-methoxypropyl)-2-methylpropanedioate
CID 131855392
3-methoxy-2-methyl-2-phenylpentanoic acid
CID 175507222
(4R)-4-methoxy-3-methylhexan-3-ol
CID 156880648
methyl (2R)-2-amino-2-bromopropanoate
CID 87903437
methyl 2-bromo-2-chloropropanoate
CID 11052670
(4S)-4-methoxy-3,3-dimethylhexane
CID 88893621
methyl 2,3-dimethyl-2-silylpentanoate
CID 173470080
ethyl 2,3-dibromo-3-hydroxy-2-methylpropanoate
CID 175032866
methyl 2-ethyl-2,3-dimethylpentanoate
CID 23269301
methyl 3-amino-2-bromo-2-methylpropanoate
CID 175431488

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-bromo-3-methoxy-2-methylpentanoate?
The IUPAC name of methyl (2R,3S)-2-bromo-3-methoxy-2-methylpentanoate (CID 102110965) is methyl (2R,3S)-2-bromo-3-methoxy-2-methylpentanoate.
What is the SMILES notation for methyl (2R,3S)-2-bromo-3-methoxy-2-methylpentanoate?
The canonical SMILES for methyl (2R,3S)-2-bromo-3-methoxy-2-methylpentanoate is CC[C@H](OC)[C@@](C)(Br)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-2-bromo-3-methoxy-2-methylpentanoate?
The InChIKey is JNCPHNNHKWMNNI-POYBYMJQSA-N. The full InChI is InChI=1S/C8H15BrO3/c1-5-6(11-3)8(2,9)7(10)12-4/h6H,5H2,1-4H3/t6-,8+/m0/s1.
What are the key properties of methyl (2R,3S)-2-bromo-3-methoxy-2-methylpentanoate?
methyl (2R,3S)-2-bromo-3-methoxy-2-methylpentanoate has a molecular weight of 239.11 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-bromo-3-methoxy-2-methylpentanoate is sourced from PubChem (CID 102110965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).