methyl (2R,3R)-2,3,4-tribromobutanoate

C5H7Br3O2 — CID 98084971

IUPACmethyl (2R,3R)-2,3,4-tribromobutanoate
SMILESCOC(=O)[C@@H](Br)[C@H](Br)CBr
InChIInChI=1S/C5H7Br3O2/c1-10-5(9)4(8)3(7)2-6/h3-4H,2H2,1H3/t3-,4+/m1/s1
InChIKeyBHLSTJKFRQSGRP-DMTCNVIQSA-N
MW338.82 g/mol
LogP2.08
Rot. Bonds3

About methyl (2R,3R)-2,3,4-tribromobutanoate

methyl (2R,3R)-2,3,4-tribromobutanoate (PubChem CID 98084971) has the molecular formula C5H7Br3O2 and a molecular weight of 338.82 g/mol. Its IUPAC name is methyl (2R,3R)-2,3,4-tribromobutanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2,3,4-tribromobutanoate
PubChem CID98084971
Molecular FormulaC5H7Br3O2
Molecular Weight338.82 g/mol
Exact Mass335.80
IUPAC Namemethyl (2R,3R)-2,3,4-tribromobutanoate
SMILESCOC(=O)[C@@H](Br)[C@H](Br)CBr
InChIInChI=1S/C5H7Br3O2/c1-10-5(9)4(8)3(7)2-6/h3-4H,2H2,1H3/t3-,4+/m1/s1
InChIKeyBHLSTJKFRQSGRP-DMTCNVIQSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2,3,4-tribromobutanoate?
The IUPAC name of methyl (2R,3R)-2,3,4-tribromobutanoate (CID 98084971) is methyl (2R,3R)-2,3,4-tribromobutanoate.
What is the SMILES notation for methyl (2R,3R)-2,3,4-tribromobutanoate?
The canonical SMILES for methyl (2R,3R)-2,3,4-tribromobutanoate is COC(=O)[C@@H](Br)[C@H](Br)CBr.
What is the InChIKey of methyl (2R,3R)-2,3,4-tribromobutanoate?
The InChIKey is BHLSTJKFRQSGRP-DMTCNVIQSA-N. The full InChI is InChI=1S/C5H7Br3O2/c1-10-5(9)4(8)3(7)2-6/h3-4H,2H2,1H3/t3-,4+/m1/s1.
What are the key properties of methyl (2R,3R)-2,3,4-tribromobutanoate?
methyl (2R,3R)-2,3,4-tribromobutanoate has a molecular weight of 338.82 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2,3,4-tribromobutanoate is sourced from PubChem (CID 98084971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).