methyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate

C10H11BrClNO2 — CID 115563535

IUPACmethyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate
SMILESCOC(=O)CC(N)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C10H11BrClNO2/c1-15-10(14)5-9(13)6-2-3-8(12)7(11)4-6/h2-4,9H,5,13H2,1H3
InChIKeyGVTANVYDDMLHTD-UHFFFAOYSA-N
MW292.56 g/mol
LogP2.67
Rot. Bonds3

About methyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate

methyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate (PubChem CID 115563535) has the molecular formula C10H11BrClNO2 and a molecular weight of 292.56 g/mol. Its IUPAC name is methyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate
PubChem CID115563535
Molecular FormulaC10H11BrClNO2
Molecular Weight292.56 g/mol
Exact Mass290.97
IUPAC Namemethyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate
SMILESCOC(=O)CC(N)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C10H11BrClNO2/c1-15-10(14)5-9(13)6-2-3-8(12)7(11)4-6/h2-4,9H,5,13H2,1H3
InChIKeyGVTANVYDDMLHTD-UHFFFAOYSA-N
XLogP2.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.56
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 44630877
methyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate
CID 103694355
methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate
CID 93454839
methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 78974753
(3R)-3-amino-3-(3-bromo-4-chlorophenyl)propanamide
CID 83230219
methyl 4-(3-bromo-4-chlorophenyl)-4-hydroxy-3-methylbutanoate
CID 83230986
methyl (3R)-3-amino-3-(3-chloro-4-fluorophenyl)propanoate
CID 79021226
methyl (3R)-3-amino-3-(4-chloro-3-cyanophenyl)propanoate
CID 170906245
methyl 2-(3-bromo-4-chlorophenyl)propanoate
CID 105426693
(1R)-1-(3-bromo-4-chlorophenyl)-2-methoxyethanamine
CID 131168794
methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 171251442
methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171251443

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate?
The IUPAC name of methyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate (CID 115563535) is methyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate.
What is the SMILES notation for methyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate?
The canonical SMILES for methyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate is COC(=O)CC(N)c1ccc(Cl)c(Br)c1.
What is the InChIKey of methyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate?
The InChIKey is GVTANVYDDMLHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNO2/c1-15-10(14)5-9(13)6-2-3-8(12)7(11)4-6/h2-4,9H,5,13H2,1H3.
What are the key properties of methyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate?
methyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate has a molecular weight of 292.56 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate is sourced from PubChem (CID 115563535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).