[(2S)-4-methylpentan-2-yl] 2-bromoacetate

C8H15BrO2 — CID 56607260

IUPAC[(2S)-4-methylpentan-2-yl] 2-bromoacetate
SMILESCC(C)C[C@H](C)OC(=O)CBr
InChIInChI=1S/C8H15BrO2/c1-6(2)4-7(3)11-8(10)5-9/h6-7H,4-5H2,1-3H3/t7-/m0/s1
InChIKeySHPHFJDZXKLUGZ-ZETCQYMHSA-N
MW223.11 g/mol
LogP2.36
Rot. Bonds4

About [(2S)-4-methylpentan-2-yl] 2-bromoacetate

[(2S)-4-methylpentan-2-yl] 2-bromoacetate (PubChem CID 56607260) has the molecular formula C8H15BrO2 and a molecular weight of 223.11 g/mol. Its IUPAC name is [(2S)-4-methylpentan-2-yl] 2-bromoacetate.

Molecular Properties

Compound Name[(2S)-4-methylpentan-2-yl] 2-bromoacetate
PubChem CID56607260
Molecular FormulaC8H15BrO2
Molecular Weight223.11 g/mol
Exact Mass222.03
IUPAC Name[(2S)-4-methylpentan-2-yl] 2-bromoacetate
SMILESCC(C)C[C@H](C)OC(=O)CBr
InChIInChI=1S/C8H15BrO2/c1-6(2)4-7(3)11-8(10)5-9/h6-7H,4-5H2,1-3H3/t7-/m0/s1
InChIKeySHPHFJDZXKLUGZ-ZETCQYMHSA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.11
LogP ≤ 52.36
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

bis(4-methylpentan-2-yl) pentanedioate
CID 87115694
1-hydroxyethyl 2-bromoacetate
CID 139604093
pentadecan-2-yl 2-bromoacetate
CID 536336
4-methylpentan-2-yloxymethanethioic S-acid
CID 56984690
[(2S)-4-methylpentan-2-yl] carbonochloridate
CID 92951159
2-(4-methylpentan-2-yloxy)-2-oxoethanesulfinate
CID 91053919
4-methylpentan-2-yl 2-amino-4-methylpentanoate
CID 61277406
[(2R)-4-methylpentan-2-yl] 2-[[(2R)-2-methylbutanoyl]amino]acetate
CID 97025290
5-O-(4-methylpentan-2-yl) 1-O-propyl pentanedioate
CID 91708247
6-O-(4-methylpentan-2-yl) 1-O-propyl hexanedioate
CID 91713788
4-methylpentan-2-yl 2-(1-aminocyclobutyl)acetate
CID 79845276
4-methylpentan-2-yl 3-(cyclobutanecarbonylamino)propanoate
CID 56801383

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methylpentan-2-yl] 2-bromoacetate?
The IUPAC name of [(2S)-4-methylpentan-2-yl] 2-bromoacetate (CID 56607260) is [(2S)-4-methylpentan-2-yl] 2-bromoacetate.
What is the SMILES notation for [(2S)-4-methylpentan-2-yl] 2-bromoacetate?
The canonical SMILES for [(2S)-4-methylpentan-2-yl] 2-bromoacetate is CC(C)C[C@H](C)OC(=O)CBr.
What is the InChIKey of [(2S)-4-methylpentan-2-yl] 2-bromoacetate?
The InChIKey is SHPHFJDZXKLUGZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H15BrO2/c1-6(2)4-7(3)11-8(10)5-9/h6-7H,4-5H2,1-3H3/t7-/m0/s1.
What are the key properties of [(2S)-4-methylpentan-2-yl] 2-bromoacetate?
[(2S)-4-methylpentan-2-yl] 2-bromoacetate has a molecular weight of 223.11 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-methylpentan-2-yl] 2-bromoacetate is sourced from PubChem (CID 56607260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).