[(2S)-2-phenylmethoxypropyl] 2-bromoacetate

C12H15BrO3 — CID 131871221

IUPAC[(2S)-2-phenylmethoxypropyl] 2-bromoacetate
SMILESC[C@@H](COC(=O)CBr)OCc1ccccc1
InChIInChI=1S/C12H15BrO3/c1-10(8-16-12(14)7-13)15-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3/t10-/m0/s1
InChIKeyMEAWFBFZXBVZNS-JTQLQIEISA-N
MW287.15 g/mol
LogP2.53
Rot. Bonds6

About [(2S)-2-phenylmethoxypropyl] 2-bromoacetate

[(2S)-2-phenylmethoxypropyl] 2-bromoacetate (PubChem CID 131871221) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is [(2S)-2-phenylmethoxypropyl] 2-bromoacetate.

Molecular Properties

Compound Name[(2S)-2-phenylmethoxypropyl] 2-bromoacetate
PubChem CID131871221
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name[(2S)-2-phenylmethoxypropyl] 2-bromoacetate
SMILESC[C@@H](COC(=O)CBr)OCc1ccccc1
InChIInChI=1S/C12H15BrO3/c1-10(8-16-12(14)7-13)15-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3/t10-/m0/s1
InChIKeyMEAWFBFZXBVZNS-JTQLQIEISA-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'}

Analyze [(2S)-2-phenylmethoxypropyl] 2-bromoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-1-bromo-4-phenylmethoxypentan-2-one
CID 86658652
2-[2-[2-(2-phenylmethoxypropoxy)propoxy]propoxy]propan-1-ol
CID 139744930
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
(3R)-3-phenylmethoxybutanoyl chloride
CID 13496815
(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
CID 134864943
butan-2-yloxymethylbenzene;ethane
CID 161043537
benzyl 2-benzyl-5-phenylmethoxyhexanoate
CID 176961761
(3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid
CID 175615592
[(2R,3R,4R,5S)-2,3,4,5-tetrakis(phenylmethoxy)-6-propanoyloxyhexyl] propanoate
CID 167144850
methanol;3-phenylmethoxybutanal
CID 170758415
[(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate
CID 10853279
ethane;(2S)-2-[2-[(2S)-2-[2-(2-phenylmethoxypropanoyloxy)propanoyloxy]propanoyl]oxypropanoyloxy]propanoic acid
CID 143088943

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-phenylmethoxypropyl] 2-bromoacetate?
The IUPAC name of [(2S)-2-phenylmethoxypropyl] 2-bromoacetate (CID 131871221) is [(2S)-2-phenylmethoxypropyl] 2-bromoacetate.
What is the SMILES notation for [(2S)-2-phenylmethoxypropyl] 2-bromoacetate?
The canonical SMILES for [(2S)-2-phenylmethoxypropyl] 2-bromoacetate is C[C@@H](COC(=O)CBr)OCc1ccccc1.
What is the InChIKey of [(2S)-2-phenylmethoxypropyl] 2-bromoacetate?
The InChIKey is MEAWFBFZXBVZNS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15BrO3/c1-10(8-16-12(14)7-13)15-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3/t10-/m0/s1.
What are the key properties of [(2S)-2-phenylmethoxypropyl] 2-bromoacetate?
[(2S)-2-phenylmethoxypropyl] 2-bromoacetate 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 [(2S)-2-phenylmethoxypropyl] 2-bromoacetate is sourced from PubChem (CID 131871221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).