tert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanoate

C10H19BrO3 — CID 10890828

IUPACtert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanoate
SMILESCC(C)[C@H](O)[C@H](Br)C(=O)OC(C)(C)C
InChIInChI=1S/C10H19BrO3/c1-6(2)8(12)7(11)9(13)14-10(3,4)5/h6-8,12H,1-5H3/t7-,8-/m0/s1
InChIKeyDGZRLIWPVTYLCC-YUMQZZPRSA-N
MW267.16 g/mol
LogP2.11
Rot. Bonds3

About tert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanoate

tert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanoate (PubChem CID 10890828) has the molecular formula C10H19BrO3 and a molecular weight of 267.16 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanoate
PubChem CID10890828
Molecular FormulaC10H19BrO3
Molecular Weight267.16 g/mol
Exact Mass266.05
IUPAC Nametert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanoate
SMILESCC(C)[C@H](O)[C@H](Br)C(=O)OC(C)(C)C
InChIInChI=1S/C10H19BrO3/c1-6(2)8(12)7(11)9(13)14-10(3,4)5/h6-8,12H,1-5H3/t7-,8-/m0/s1
InChIKeyDGZRLIWPVTYLCC-YUMQZZPRSA-N
XLogP2.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 tert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanoate?
The IUPAC name of tert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanoate (CID 10890828) is tert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanoate is CC(C)[C@H](O)[C@H](Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanoate?
The InChIKey is DGZRLIWPVTYLCC-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H19BrO3/c1-6(2)8(12)7(11)9(13)14-10(3,4)5/h6-8,12H,1-5H3/t7-,8-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanoate?
tert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanoate has a molecular weight of 267.16 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 10890828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).