benzyl (2S)-2-bromo-2-(2-methylphenyl)acetate

C16H15BrO2 — CID 101158906

IUPACbenzyl (2S)-2-bromo-2-(2-methylphenyl)acetate
SMILESCc1ccccc1[C@H](Br)C(=O)OCc1ccccc1
InChIInChI=1S/C16H15BrO2/c1-12-7-5-6-10-14(12)15(17)16(18)19-11-13-8-3-2-4-9-13/h2-10,15H,11H2,1H3/t15-/m0/s1
InChIKeyUFGUZCUPWQGYPZ-HNNXBMFYSA-N
MW319.20 g/mol
LogP4.17
Rot. Bonds4

About benzyl (2S)-2-bromo-2-(2-methylphenyl)acetate

benzyl (2S)-2-bromo-2-(2-methylphenyl)acetate (PubChem CID 101158906) has the molecular formula C16H15BrO2 and a molecular weight of 319.20 g/mol. Its IUPAC name is benzyl (2S)-2-bromo-2-(2-methylphenyl)acetate.

Molecular Properties

Compound Namebenzyl (2S)-2-bromo-2-(2-methylphenyl)acetate
PubChem CID101158906
Molecular FormulaC16H15BrO2
Molecular Weight319.20 g/mol
Exact Mass318.03
IUPAC Namebenzyl (2S)-2-bromo-2-(2-methylphenyl)acetate
SMILESCc1ccccc1[C@H](Br)C(=O)OCc1ccccc1
InChIInChI=1S/C16H15BrO2/c1-12-7-5-6-10-14(12)15(17)16(18)19-11-13-8-3-2-4-9-13/h2-10,15H,11H2,1H3/t15-/m0/s1
InChIKeyUFGUZCUPWQGYPZ-HNNXBMFYSA-N
XLogP4.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-bromo-2-(2-methylphenyl)acetate 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

benzyl 2-bromo-2-(2-methylphenyl)acetate
CID 23250619
propyl (2S)-2-bromo-2-(2-methylphenyl)acetate
CID 101158902
benzyl N-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]carbamate
CID 124679296
2-bromo-2-(2-methylphenyl)acetamide
CID 19981756
benzyl (2S)-2-amino-3-(2-methylphenyl)propanoate
CID 139716301
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755
benzyl (2R)-2-amino-3-(methylamino)propanoate
CID 95383646
benzyl (2S)-2-aminopropanoate
CID 726858
2-bromo-2-(2-methylphenyl)acetyl chloride
CID 130740286
benzyl 2-amino-3-chloropropanoate;hydrochloride
CID 175069294
benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate
CID 57084222
5-O-benzyl 1-O-methyl (2R,4R)-2,4-dibromopentanedioate
CID 125498068

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-bromo-2-(2-methylphenyl)acetate?
The IUPAC name of benzyl (2S)-2-bromo-2-(2-methylphenyl)acetate (CID 101158906) is benzyl (2S)-2-bromo-2-(2-methylphenyl)acetate.
What is the SMILES notation for benzyl (2S)-2-bromo-2-(2-methylphenyl)acetate?
The canonical SMILES for benzyl (2S)-2-bromo-2-(2-methylphenyl)acetate is Cc1ccccc1[C@H](Br)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-bromo-2-(2-methylphenyl)acetate?
The InChIKey is UFGUZCUPWQGYPZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15BrO2/c1-12-7-5-6-10-14(12)15(17)16(18)19-11-13-8-3-2-4-9-13/h2-10,15H,11H2,1H3/t15-/m0/s1.
What are the key properties of benzyl (2S)-2-bromo-2-(2-methylphenyl)acetate?
benzyl (2S)-2-bromo-2-(2-methylphenyl)acetate has a molecular weight of 319.20 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-bromo-2-(2-methylphenyl)acetate is sourced from PubChem (CID 101158906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).