methyl (3R)-3-(2-amino-5-bromo-3-fluoroanilino)butanoate

C11H14BrFN2O2 — CID 150106289

IUPACmethyl (3R)-3-(2-amino-5-bromo-3-fluoroanilino)butanoate
SMILESCOC(=O)C[C@@H](C)Nc1cc(Br)cc(F)c1N
InChIInChI=1S/C11H14BrFN2O2/c1-6(3-10(16)17-2)15-9-5-7(12)4-8(13)11(9)14/h4-6,15H,3,14H2,1-2H3/t6-/m1/s1
InChIKeyDWHQBKMUZGVLIT-ZCFIWIBFSA-N
MW305.15 g/mol
LogP2.53
Rot. Bonds4

About methyl (3R)-3-(2-amino-5-bromo-3-fluoroanilino)butanoate

methyl (3R)-3-(2-amino-5-bromo-3-fluoroanilino)butanoate (PubChem CID 150106289) has the molecular formula C11H14BrFN2O2 and a molecular weight of 305.15 g/mol. Its IUPAC name is methyl (3R)-3-(2-amino-5-bromo-3-fluoroanilino)butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(2-amino-5-bromo-3-fluoroanilino)butanoate
PubChem CID150106289
Molecular FormulaC11H14BrFN2O2
Molecular Weight305.15 g/mol
Exact Mass304.02
IUPAC Namemethyl (3R)-3-(2-amino-5-bromo-3-fluoroanilino)butanoate
SMILESCOC(=O)C[C@@H](C)Nc1cc(Br)cc(F)c1N
InChIInChI=1S/C11H14BrFN2O2/c1-6(3-10(16)17-2)15-9-5-7(12)4-8(13)11(9)14/h4-6,15H,3,14H2,1-2H3/t6-/m1/s1
InChIKeyDWHQBKMUZGVLIT-ZCFIWIBFSA-N
XLogP2.53
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.15
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(5-bromo-2-fluoroanilino)butanoate
CID 43555616
methyl 3-(3-bromo-5-methylanilino)butanoate
CID 104938397
methyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate
CID 171248588
5-bromo-1-N-(1,1-difluoropropan-2-yl)-3-fluorobenzene-1,2-diamine
CID 146219796
methyl 3-[3-bromo-5-(trifluoromethyl)anilino]butanoate
CID 65489041
methyl 3-(4-fluoro-2-iodoanilino)butanoate
CID 79768929
3-(5-bromo-2-fluoroanilino)butanoic acid
CID 43555615
methyl 3-(2-chloro-4-methylanilino)butanoate
CID 43536831
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate
CID 61150230
methyl 2-(4-bromo-2,6-difluoroanilino)propanoate
CID 65469192
methyl 3-(3,5-dimethoxyanilino)butanoate
CID 43536667
ethyl 3-(3,4,5-trifluoroanilino)butanoate
CID 62809931

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(2-amino-5-bromo-3-fluoroanilino)butanoate?
The IUPAC name of methyl (3R)-3-(2-amino-5-bromo-3-fluoroanilino)butanoate (CID 150106289) is methyl (3R)-3-(2-amino-5-bromo-3-fluoroanilino)butanoate.
What is the SMILES notation for methyl (3R)-3-(2-amino-5-bromo-3-fluoroanilino)butanoate?
The canonical SMILES for methyl (3R)-3-(2-amino-5-bromo-3-fluoroanilino)butanoate is COC(=O)C[C@@H](C)Nc1cc(Br)cc(F)c1N.
What is the InChIKey of methyl (3R)-3-(2-amino-5-bromo-3-fluoroanilino)butanoate?
The InChIKey is DWHQBKMUZGVLIT-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H14BrFN2O2/c1-6(3-10(16)17-2)15-9-5-7(12)4-8(13)11(9)14/h4-6,15H,3,14H2,1-2H3/t6-/m1/s1.
What are the key properties of methyl (3R)-3-(2-amino-5-bromo-3-fluoroanilino)butanoate?
methyl (3R)-3-(2-amino-5-bromo-3-fluoroanilino)butanoate has a molecular weight of 305.15 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(2-amino-5-bromo-3-fluoroanilino)butanoate is sourced from PubChem (CID 150106289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).