methyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)propanoate

C9H11BrN2O2 — CID 165494395

IUPACmethyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(Br)nc1
InChIInChI=1S/C9H11BrN2O2/c1-14-9(13)4-7(11)6-2-3-8(10)12-5-6/h2-3,5,7H,4,11H2,1H3/t7-/m0/s1
InChIKeyHOYYYPUXDCVMEZ-ZETCQYMHSA-N
MW259.10 g/mol
LogP1.41
Rot. Bonds3

About methyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)propanoate

methyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)propanoate (PubChem CID 165494395) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)propanoate
PubChem CID165494395
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Namemethyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(Br)nc1
InChIInChI=1S/C9H11BrN2O2/c1-14-9(13)4-7(11)6-2-3-8(10)12-5-6/h2-3,5,7H,4,11H2,1H3/t7-/m0/s1
InChIKeyHOYYYPUXDCVMEZ-ZETCQYMHSA-N
XLogP1.41
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate
CID 103694355
methyl 3-amino-3-pyrimidin-5-ylpropanoate
CID 162342005
methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
CID 79018359
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
methyl (3S)-3-(6-bromo-3-pyridinyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 176904641
methyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate
CID 115563535
methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate
CID 93454839
(1S)-1-(6-bromo-3-pyridinyl)-2-fluoroethanamine
CID 130701542
methyl (3S)-3-amino-3-(3,5-dibromophenyl)propanoate;hydrochloride
CID 171244280
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride
CID 171246532

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)propanoate?
The IUPAC name of methyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)propanoate (CID 165494395) is methyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)propanoate is COC(=O)C[C@H](N)c1ccc(Br)nc1.
What is the InChIKey of methyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)propanoate?
The InChIKey is HOYYYPUXDCVMEZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c1-14-9(13)4-7(11)6-2-3-8(10)12-5-6/h2-3,5,7H,4,11H2,1H3/t7-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)propanoate?
methyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)propanoate has a molecular weight of 259.10 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)propanoate is sourced from PubChem (CID 165494395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).