[(2R,3R)-2-bromopentan-3-yl] acetate

C7H13BrO2 — CID 139645708

IUPAC[(2R,3R)-2-bromopentan-3-yl] acetate
SMILESCC[C@@H](OC(C)=O)[C@@H](C)Br
InChIInChI=1S/C7H13BrO2/c1-4-7(5(2)8)10-6(3)9/h5,7H,4H2,1-3H3/t5-,7-/m1/s1
InChIKeyPQSLQMBAVNYRFQ-IYSWYEEDSA-N
MW209.08 g/mol
LogP2.11
Rot. Bonds3

About [(2R,3R)-2-bromopentan-3-yl] acetate

[(2R,3R)-2-bromopentan-3-yl] acetate (PubChem CID 139645708) has the molecular formula C7H13BrO2 and a molecular weight of 209.08 g/mol. Its IUPAC name is [(2R,3R)-2-bromopentan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-2-bromopentan-3-yl] acetate
PubChem CID139645708
Molecular FormulaC7H13BrO2
Molecular Weight209.08 g/mol
Exact Mass208.01
IUPAC Name[(2R,3R)-2-bromopentan-3-yl] acetate
SMILESCC[C@@H](OC(C)=O)[C@@H](C)Br
InChIInChI=1S/C7H13BrO2/c1-4-7(5(2)8)10-6(3)9/h5,7H,4H2,1-3H3/t5-,7-/m1/s1
InChIKeyPQSLQMBAVNYRFQ-IYSWYEEDSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.08
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Isopropyl bromoacetate
CID 121593
3-Bromo-2-butanol acetate
CID 285107
1-Acetoxy-2,3-dibromopropane
CID 238824
Isopropyl 2-bromopropanoate
CID 228006
Isopropyl 2-bromobutanoate
CID 222314
2-Bromocyclobutyl acetate
CID 20289362
rac-(1R,2R)-2-bromocyclobutyl acetate
CID 54115217
2-Bromobutyl acetate
CID 12597023
1-Methylbutyl bromoacetate
CID 551037
Sec-butyl bromoacetate
CID 578378
trans-2-Bromocyclopentanol acetate
CID 13677974
1-Propanol, 3-bromo-, 1-acetate
CID 12235775

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-bromopentan-3-yl] acetate?
The IUPAC name of [(2R,3R)-2-bromopentan-3-yl] acetate (CID 139645708) is [(2R,3R)-2-bromopentan-3-yl] acetate.
What is the SMILES notation for [(2R,3R)-2-bromopentan-3-yl] acetate?
The canonical SMILES for [(2R,3R)-2-bromopentan-3-yl] acetate is CC[C@@H](OC(C)=O)[C@@H](C)Br.
What is the InChIKey of [(2R,3R)-2-bromopentan-3-yl] acetate?
The InChIKey is PQSLQMBAVNYRFQ-IYSWYEEDSA-N. The full InChI is InChI=1S/C7H13BrO2/c1-4-7(5(2)8)10-6(3)9/h5,7H,4H2,1-3H3/t5-,7-/m1/s1.
What are the key properties of [(2R,3R)-2-bromopentan-3-yl] acetate?
[(2R,3R)-2-bromopentan-3-yl] acetate has a molecular weight of 209.08 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-bromopentan-3-yl] acetate is sourced from PubChem (CID 139645708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).