[(2S)-1-bromo-3-(dimethylamino)propan-2-yl] acetate

C7H14BrNO2 — CID 58653720

IUPAC[(2S)-1-bromo-3-(dimethylamino)propan-2-yl] acetate
SMILESCC(=O)O[C@H](CBr)CN(C)C
InChIInChI=1S/C7H14BrNO2/c1-6(10)11-7(4-8)5-9(2)3/h7H,4-5H2,1-3H3/t7-/m1/s1
InChIKeyLQZJEBSYRPPFMQ-SSDOTTSWSA-N
MW224.10 g/mol
LogP0.87
Rot. Bonds4

About [(2S)-1-bromo-3-(dimethylamino)propan-2-yl] acetate

[(2S)-1-bromo-3-(dimethylamino)propan-2-yl] acetate (PubChem CID 58653720) has the molecular formula C7H14BrNO2 and a molecular weight of 224.10 g/mol. Its IUPAC name is [(2S)-1-bromo-3-(dimethylamino)propan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-bromo-3-(dimethylamino)propan-2-yl] acetate
PubChem CID58653720
Molecular FormulaC7H14BrNO2
Molecular Weight224.10 g/mol
Exact Mass223.02
IUPAC Name[(2S)-1-bromo-3-(dimethylamino)propan-2-yl] acetate
SMILESCC(=O)O[C@H](CBr)CN(C)C
InChIInChI=1S/C7H14BrNO2/c1-6(10)11-7(4-8)5-9(2)3/h7H,4-5H2,1-3H3/t7-/m1/s1
InChIKeyLQZJEBSYRPPFMQ-SSDOTTSWSA-N
XLogP0.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromopentan-2-yl acetate
CID 14264119
[(2S)-1-acetamido-3-bromopropan-2-yl] acetate
CID 20779854
[(3R)-3-acetyloxy-4-bromobutyl] acetate
CID 87749415
[(2S)-1-bromopropan-2-yl] acetate
CID 13129281
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
[(2R,4S)-4-acetyloxy-1,5-dibromo-3-hydroxypentan-2-yl] acetate
CID 11760214
[(2R)-1-bromo-3-methylbut-3-en-2-yl] acetate
CID 124704197
(313C)heptan-4-yl acetate
CID 117065532
[(2S)-1-bromo-4-(2-hydroxyphenyl)butan-2-yl] acetate
CID 69247548
[(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate
CID 118705262
(4S)-5-(dimethylamino)-4-methoxypentanoic acid;ethane
CID 144850884
(1-bromo-11-piperidin-1-ylundecan-2-yl) acetate
CID 23295939

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-bromo-3-(dimethylamino)propan-2-yl] acetate?
The IUPAC name of [(2S)-1-bromo-3-(dimethylamino)propan-2-yl] acetate (CID 58653720) is [(2S)-1-bromo-3-(dimethylamino)propan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-bromo-3-(dimethylamino)propan-2-yl] acetate?
The canonical SMILES for [(2S)-1-bromo-3-(dimethylamino)propan-2-yl] acetate is CC(=O)O[C@H](CBr)CN(C)C.
What is the InChIKey of [(2S)-1-bromo-3-(dimethylamino)propan-2-yl] acetate?
The InChIKey is LQZJEBSYRPPFMQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H14BrNO2/c1-6(10)11-7(4-8)5-9(2)3/h7H,4-5H2,1-3H3/t7-/m1/s1.
What are the key properties of [(2S)-1-bromo-3-(dimethylamino)propan-2-yl] acetate?
[(2S)-1-bromo-3-(dimethylamino)propan-2-yl] acetate has a molecular weight of 224.10 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-bromo-3-(dimethylamino)propan-2-yl] acetate is sourced from PubChem (CID 58653720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).