(3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate

C13H18BrNO2 — CID 113353141

IUPAC(3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate
SMILESCC(C)(C)[C@@H](N)C(=O)OCc1cccc(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)11(15)12(16)17-8-9-5-4-6-10(14)7-9/h4-7,11H,8,15H2,1-3H3/t11-/m0/s1
InChIKeyDWIGFDINJSQFJH-NSHDSACASA-N
MW300.20 g/mol
LogP2.87
Rot. Bonds3

About (3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate

(3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate (PubChem CID 113353141) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is (3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate.

Molecular Properties

Compound Name(3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate
PubChem CID113353141
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name(3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate
SMILESCC(C)(C)[C@@H](N)C(=O)OCc1cccc(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-13(2,3)11(15)12(16)17-8-9-5-4-6-10(14)7-9/h4-7,11H,8,15H2,1-3H3/t11-/m0/s1
InChIKeyDWIGFDINJSQFJH-NSHDSACASA-N
XLogP2.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-bromophenyl)methyl (2R)-2-amino-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

(3-bromophenyl)methyl (2R)-2-aminobutanoate
CID 82823732
(3-bromophenyl)methyl 2-aminopentanoate
CID 82824771
(3-bromophenyl)methyl 3-amino-3-methylbutanoate
CID 82824054
(3-bromophenyl)methyl (2S)-2-amino-4-phenylbutanoate
CID 104983564
1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one
CID 82827323
(3-bromophenyl)methyl 3-oxobutanoate
CID 138594120
(3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573218
bis[(3-bromophenyl)methyl] pentanedioate
CID 91708477
(3-bromophenyl)methyl prop-2-ynoate
CID 175311975
1-[(3-bromophenyl)methoxy]-2,2,4,4-tetramethylpentan-3-one
CID 101476488
(2S)-2-[(3-bromophenyl)methoxy]propanoic acid
CID 104875834
2-[(3-bromophenyl)methoxy]propanoic acid
CID 82828681

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate?
The IUPAC name of (3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate (CID 113353141) is (3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate.
What is the SMILES notation for (3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate?
The canonical SMILES for (3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate is CC(C)(C)[C@@H](N)C(=O)OCc1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate?
The InChIKey is DWIGFDINJSQFJH-NSHDSACASA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-13(2,3)11(15)12(16)17-8-9-5-4-6-10(14)7-9/h4-7,11H,8,15H2,1-3H3/t11-/m0/s1.
What are the key properties of (3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate?
(3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate has a molecular weight of 300.20 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate is sourced from PubChem (CID 113353141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).