[(2S)-1-acetamido-3-bromopropan-2-yl] acetate

C7H12BrNO3 — CID 20779854

IUPAC[(2S)-1-acetamido-3-bromopropan-2-yl] acetate
SMILESCC(=O)NC[C@@H](CBr)OC(C)=O
InChIInChI=1S/C7H12BrNO3/c1-5(10)9-4-7(3-8)12-6(2)11/h7H,3-4H2,1-2H3,(H,9,10)/t7-/m1/s1
InChIKeyCRTDBNUWNGYKLS-SSDOTTSWSA-N
MW238.08 g/mol
LogP0.45
Rot. Bonds4

About [(2S)-1-acetamido-3-bromopropan-2-yl] acetate

[(2S)-1-acetamido-3-bromopropan-2-yl] acetate (PubChem CID 20779854) has the molecular formula C7H12BrNO3 and a molecular weight of 238.08 g/mol. Its IUPAC name is [(2S)-1-acetamido-3-bromopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-acetamido-3-bromopropan-2-yl] acetate
PubChem CID20779854
Molecular FormulaC7H12BrNO3
Molecular Weight238.08 g/mol
Exact Mass237.00
IUPAC Name[(2S)-1-acetamido-3-bromopropan-2-yl] acetate
SMILESCC(=O)NC[C@@H](CBr)OC(C)=O
InChIInChI=1S/C7H12BrNO3/c1-5(10)9-4-7(3-8)12-6(2)11/h7H,3-4H2,1-2H3,(H,9,10)/t7-/m1/s1
InChIKeyCRTDBNUWNGYKLS-SSDOTTSWSA-N
XLogP0.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 50.45
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 [(2S)-1-acetamido-3-bromopropan-2-yl] acetate?
The IUPAC name of [(2S)-1-acetamido-3-bromopropan-2-yl] acetate (CID 20779854) is [(2S)-1-acetamido-3-bromopropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-acetamido-3-bromopropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-acetamido-3-bromopropan-2-yl] acetate is CC(=O)NC[C@@H](CBr)OC(C)=O.
What is the InChIKey of [(2S)-1-acetamido-3-bromopropan-2-yl] acetate?
The InChIKey is CRTDBNUWNGYKLS-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H12BrNO3/c1-5(10)9-4-7(3-8)12-6(2)11/h7H,3-4H2,1-2H3,(H,9,10)/t7-/m1/s1.
What are the key properties of [(2S)-1-acetamido-3-bromopropan-2-yl] acetate?
[(2S)-1-acetamido-3-bromopropan-2-yl] acetate has a molecular weight of 238.08 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-acetamido-3-bromopropan-2-yl] acetate is sourced from PubChem (CID 20779854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).