methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate

C10H10BrClO2 — CID 97034672

IUPACmethyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate
SMILESCOC(=O)[C@@](C)(Br)c1ccc(Cl)cc1
InChIInChI=1S/C10H10BrClO2/c1-10(11,9(13)14-2)7-3-5-8(12)6-4-7/h3-6H,1-2H3/t10-/m0/s1
InChIKeyMCRQAVDSGNJFNN-JTQLQIEISA-N
MW277.55 g/mol
LogP3.12
Rot. Bonds2

About methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate

methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate (PubChem CID 97034672) has the molecular formula C10H10BrClO2 and a molecular weight of 277.55 g/mol. Its IUPAC name is methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate
PubChem CID97034672
Molecular FormulaC10H10BrClO2
Molecular Weight277.55 g/mol
Exact Mass275.96
IUPAC Namemethyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate
SMILESCOC(=O)[C@@](C)(Br)c1ccc(Cl)cc1
InChIInChI=1S/C10H10BrClO2/c1-10(11,9(13)14-2)7-3-5-8(12)6-4-7/h3-6H,1-2H3/t10-/m0/s1
InChIKeyMCRQAVDSGNJFNN-JTQLQIEISA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.55
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate 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

methyl 2-chloro-2-(4-chlorophenyl)propanoate
CID 19781425
methyl 2-(4-chlorophenyl)-2-(2-methylpropylamino)propanoate
CID 54895289
methyl 2-(4-chlorophenyl)-2-(3-methylanilino)propanoate
CID 60993351
2-(4-chlorophenyl)propan-2-yl acetate
CID 23447101
methyl 2-amino-2-(4-chlorophenyl)-3-fluoropropanoate
CID 105490299
methyl (2S)-2-(4-chlorophenyl)-2-cyano-2-fluoroacetate
CID 135055714
methyl 2-bromo-2-(3-methylphenyl)propanoate
CID 146186295
dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate
CID 66921686
5-O-tert-butyl 1-O-methyl 2-(4-chlorophenyl)-2-methylpentanedioate
CID 67338177
methyl 2-bromo-2-pyridin-3-ylpropanoate
CID 22902516
1,1-bis(4-chlorophenyl)ethyl 2,2,2-trifluoroacetate
CID 91751426
methyl 2-(3-bromo-4-fluorophenyl)-2-methylpropanoate
CID 105426665

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate (CID 97034672) is methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate is COC(=O)[C@@](C)(Br)c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate?
The InChIKey is MCRQAVDSGNJFNN-JTQLQIEISA-N. The full InChI is InChI=1S/C10H10BrClO2/c1-10(11,9(13)14-2)7-3-5-8(12)6-4-7/h3-6H,1-2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate?
methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate has a molecular weight of 277.55 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate is sourced from PubChem (CID 97034672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).