methyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate

C14H18BrNO3 — CID 101241068

IUPACmethyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@](Br)(NC(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C14H18BrNO3/c1-13(2,3)14(15,12(18)19-4)16-11(17)10-8-6-5-7-9-10/h5-9H,1-4H3,(H,16,17)/t14-/m1/s1
InChIKeyPJUQCNLOAVUTGA-CQSZACIVSA-N
MW328.21 g/mol
LogP2.73
Rot. Bonds3

About methyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate

methyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate (PubChem CID 101241068) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is methyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate
PubChem CID101241068
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Namemethyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@](Br)(NC(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C14H18BrNO3/c1-13(2,3)14(15,12(18)19-4)16-11(17)10-8-6-5-7-9-10/h5-9H,1-4H3,(H,16,17)/t14-/m1/s1
InChIKeyPJUQCNLOAVUTGA-CQSZACIVSA-N
XLogP2.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate 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 (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate
CID 101241069
methyl 2-benzamido-2-sulfanylpropanoate
CID 53440930
methyl (2S)-2-benzamido-3-hydroxy-2-methylpropanoate
CID 102152083
methyl (2S)-2-benzamido-2-methylpentanoate
CID 141268711
N-(1-bromo-2-methylpropan-2-yl)benzamide
CID 114308136
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
methyl 2-benzamido-3,3-dichloro-2-methoxypropanoate
CID 15562203
methyl (2S,3S)-2-benzamido-3-ethoxy-2-methylbutanoate
CID 101027737
methyl (E,2S)-2-benzamido-2-methyl-4-phenylselanylbut-3-enoate
CID 11417836
propan-2-yl 2-benzamido-2-methyl-3-oxobutanoate
CID 24864253
methyl 2-benzamido-2-dimethoxyphosphoryl-2-(4-fluorophenyl)acetate
CID 5153617
3-benzamido-2,2,3-trimethylbutanoic acid
CID 65261450

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate?
The IUPAC name of methyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate (CID 101241068) is methyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate is COC(=O)[C@@](Br)(NC(=O)c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate?
The InChIKey is PJUQCNLOAVUTGA-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-13(2,3)14(15,12(18)19-4)16-11(17)10-8-6-5-7-9-10/h5-9H,1-4H3,(H,16,17)/t14-/m1/s1.
What are the key properties of methyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate?
methyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate has a molecular weight of 328.21 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate is sourced from PubChem (CID 101241068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).