methyl 3-amino-3-(3,5-dibromo-2-pyridinyl)propanoate

C9H10Br2N2O2 — CID 112704590

IUPACmethyl 3-amino-3-(3,5-dibromo-2-pyridinyl)propanoate
SMILESCOC(=O)CC(N)c1ncc(Br)cc1Br
InChIInChI=1S/C9H10Br2N2O2/c1-15-8(14)3-7(12)9-6(11)2-5(10)4-13-9/h2,4,7H,3,12H2,1H3
InChIKeyGRDAQYNRZQBDQM-UHFFFAOYSA-N
MW338.00 g/mol
LogP2.17
Rot. Bonds3

About methyl 3-amino-3-(3,5-dibromo-2-pyridinyl)propanoate

methyl 3-amino-3-(3,5-dibromo-2-pyridinyl)propanoate (PubChem CID 112704590) has the molecular formula C9H10Br2N2O2 and a molecular weight of 338.00 g/mol. Its IUPAC name is methyl 3-amino-3-(3,5-dibromo-2-pyridinyl)propanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-(3,5-dibromo-2-pyridinyl)propanoate
PubChem CID112704590
Molecular FormulaC9H10Br2N2O2
Molecular Weight338.00 g/mol
Exact Mass335.91
IUPAC Namemethyl 3-amino-3-(3,5-dibromo-2-pyridinyl)propanoate
SMILESCOC(=O)CC(N)c1ncc(Br)cc1Br
InChIInChI=1S/C9H10Br2N2O2/c1-15-8(14)3-7(12)9-6(11)2-5(10)4-13-9/h2,4,7H,3,12H2,1H3
InChIKeyGRDAQYNRZQBDQM-UHFFFAOYSA-N
XLogP2.17
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.00
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate
CID 171248588
methyl (3S)-3-amino-3-(3,5-dibromophenyl)propanoate;hydrochloride
CID 171244280
methyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)propanoate
CID 165494395
methyl (3S)-3-amino-3-(2,4,6-tribromo-3-hydroxyphenyl)propanoate;hydrochloride
CID 171245090
methyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride
CID 171254310
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate
CID 61149652
methyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate
CID 103694355
(3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103840504
methyl 3-amino-3-pyrimidin-5-ylpropanoate
CID 162342005
methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate
CID 93454839
methyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate
CID 115563535
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate
CID 61150230

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(3,5-dibromo-2-pyridinyl)propanoate?
The IUPAC name of methyl 3-amino-3-(3,5-dibromo-2-pyridinyl)propanoate (CID 112704590) is methyl 3-amino-3-(3,5-dibromo-2-pyridinyl)propanoate.
What is the SMILES notation for methyl 3-amino-3-(3,5-dibromo-2-pyridinyl)propanoate?
The canonical SMILES for methyl 3-amino-3-(3,5-dibromo-2-pyridinyl)propanoate is COC(=O)CC(N)c1ncc(Br)cc1Br.
What is the InChIKey of methyl 3-amino-3-(3,5-dibromo-2-pyridinyl)propanoate?
The InChIKey is GRDAQYNRZQBDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2N2O2/c1-15-8(14)3-7(12)9-6(11)2-5(10)4-13-9/h2,4,7H,3,12H2,1H3.
What are the key properties of methyl 3-amino-3-(3,5-dibromo-2-pyridinyl)propanoate?
methyl 3-amino-3-(3,5-dibromo-2-pyridinyl)propanoate has a molecular weight of 338.00 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-(3,5-dibromo-2-pyridinyl)propanoate is sourced from PubChem (CID 112704590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).