methyl (2R)-4-bromo-2-isocyano-2-phenylbutanoate

C12H12BrNO2 — CID 125474496

IUPACmethyl (2R)-4-bromo-2-isocyano-2-phenylbutanoate
SMILES[C-]#[N+][C@@](CCBr)(C(=O)OC)c1ccccc1
InChIInChI=1S/C12H12BrNO2/c1-14-12(8-9-13,11(15)16-2)10-6-4-3-5-7-10/h3-7H,8-9H2,2H3/t12-/m1/s1
InChIKeyIBTBLWLMHDDWGM-GFCCVEGCSA-N
MW282.14 g/mol
LogP2.76
Rot. Bonds4

About methyl (2R)-4-bromo-2-isocyano-2-phenylbutanoate

methyl (2R)-4-bromo-2-isocyano-2-phenylbutanoate (PubChem CID 125474496) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is methyl (2R)-4-bromo-2-isocyano-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-4-bromo-2-isocyano-2-phenylbutanoate
PubChem CID125474496
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Namemethyl (2R)-4-bromo-2-isocyano-2-phenylbutanoate
SMILES[C-]#[N+][C@@](CCBr)(C(=O)OC)c1ccccc1
InChIInChI=1S/C12H12BrNO2/c1-14-12(8-9-13,11(15)16-2)10-6-4-3-5-7-10/h3-7H,8-9H2,2H3/t12-/m1/s1
InChIKeyIBTBLWLMHDDWGM-GFCCVEGCSA-N
XLogP2.76
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2-dibromo-2-phenylacetate
CID 59974916
methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate
CID 99866628
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
CID 171077022
methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate
CID 171077124
methyl 2-methyl-2-phenylbutanoate
CID 562613
dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate
CID 20631202
2-aminoacetaldehyde;methyl 2-amino-2,2-diphenylacetate
CID 142147252
methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218
CID 91481469
CID 91481469
methyl (2R,3S)-2-isocyano-5-(4-methylphenyl)-5-oxo-2-phenyl-3-(trifluoromethyl)pentanoate
CID 122403551
methyl (2R,3S)-2-(4-fluorophenyl)-2-isocyano-5-oxo-5-phenyl-3-(trifluoromethyl)pentanoate
CID 122403538

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-bromo-2-isocyano-2-phenylbutanoate?
The IUPAC name of methyl (2R)-4-bromo-2-isocyano-2-phenylbutanoate (CID 125474496) is methyl (2R)-4-bromo-2-isocyano-2-phenylbutanoate.
What is the SMILES notation for methyl (2R)-4-bromo-2-isocyano-2-phenylbutanoate?
The canonical SMILES for methyl (2R)-4-bromo-2-isocyano-2-phenylbutanoate is [C-]#[N+][C@@](CCBr)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (2R)-4-bromo-2-isocyano-2-phenylbutanoate?
The InChIKey is IBTBLWLMHDDWGM-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-14-12(8-9-13,11(15)16-2)10-6-4-3-5-7-10/h3-7H,8-9H2,2H3/t12-/m1/s1.
What are the key properties of methyl (2R)-4-bromo-2-isocyano-2-phenylbutanoate?
methyl (2R)-4-bromo-2-isocyano-2-phenylbutanoate has a molecular weight of 282.14 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-bromo-2-isocyano-2-phenylbutanoate is sourced from PubChem (CID 125474496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).