[(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate

C12H15BrO3 — CID 118705262

IUPAC[(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate
SMILESCC(=O)O[C@@H](CBr)COCc1ccccc1
InChIInChI=1S/C12H15BrO3/c1-10(14)16-12(7-13)9-15-8-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3/t12-/m0/s1
InChIKeyMXEYJTYERZMVLQ-LBPRGKRZSA-N
MW287.15 g/mol
LogP2.53
Rot. Bonds6

About [(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate

[(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate (PubChem CID 118705262) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is [(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate
PubChem CID118705262
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name[(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate
SMILESCC(=O)O[C@@H](CBr)COCc1ccccc1
InChIInChI=1S/C12H15BrO3/c1-10(14)16-12(7-13)9-15-8-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3/t12-/m0/s1
InChIKeyMXEYJTYERZMVLQ-LBPRGKRZSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.53
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

[(2R)-1-cyano-3-phenylmethoxypropan-2-yl] acetate
CID 15965802
[(2R)-4-chlorosulfonyl-1-phenylmethoxybutan-2-yl] acetate
CID 124566755
[(2R,4S,5R)-4-acetyloxy-5,6-dihydroxy-1-phenylmethoxyhexan-2-yl] acetate
CID 56590716
[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
1,3-bis(phenylmethoxy)propan-2-yl propanoate
CID 172575065
[(2R)-1-(6,6-dimethoxyhexoxy)-3-phenylmethoxypropan-2-yl] acetate
CID 18647593
methane;4-methoxy-5-phenylmethoxypentan-2-one
CID 159731500
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
(5-acetyloxy-6-methyl-1-oxo-7-phenylmethoxyheptan-3-yl) acetate
CID 143972019
acetic acid;phenylmethoxymethylbenzene
CID 175214238
3-amino-4-phenylmethoxybutan-2-one
CID 3355727
(2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene
CID 12994155

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate?
The IUPAC name of [(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate (CID 118705262) is [(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate?
The canonical SMILES for [(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate is CC(=O)O[C@@H](CBr)COCc1ccccc1.
What is the InChIKey of [(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate?
The InChIKey is MXEYJTYERZMVLQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-10(14)16-12(7-13)9-15-8-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3/t12-/m0/s1.
What are the key properties of [(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate?
[(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate has a molecular weight of 287.15 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate is sourced from PubChem (CID 118705262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).