methyl 3-[(1R)-1-[(4-amino-6-bromopyridine-3-carbonyl)amino]ethyl]benzoate

C16H16BrN3O3 — CID 167403916

IUPACmethyl 3-[(1R)-1-[(4-amino-6-bromopyridine-3-carbonyl)amino]ethyl]benzoate
SMILESCOC(=O)c1cccc([C@@H](C)NC(=O)c2cnc(Br)cc2N)c1
InChIInChI=1S/C16H16BrN3O3/c1-9(10-4-3-5-11(6-10)16(22)23-2)20-15(21)12-8-19-14(17)7-13(12)18/h3-9H,1-2H3,(H2,18,19)(H,20,21)/t9-/m1/s1
InChIKeyABDDPAOTUJTNJP-SECBINFHSA-N
MW378.23 g/mol
LogP2.70
Rot. Bonds4

About methyl 3-[(1R)-1-[(4-amino-6-bromopyridine-3-carbonyl)amino]ethyl]benzoate

methyl 3-[(1R)-1-[(4-amino-6-bromopyridine-3-carbonyl)amino]ethyl]benzoate (PubChem CID 167403916) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is methyl 3-[(1R)-1-[(4-amino-6-bromopyridine-3-carbonyl)amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1R)-1-[(4-amino-6-bromopyridine-3-carbonyl)amino]ethyl]benzoate
PubChem CID167403916
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC Namemethyl 3-[(1R)-1-[(4-amino-6-bromopyridine-3-carbonyl)amino]ethyl]benzoate
SMILESCOC(=O)c1cccc([C@@H](C)NC(=O)c2cnc(Br)cc2N)c1
InChIInChI=1S/C16H16BrN3O3/c1-9(10-4-3-5-11(6-10)16(22)23-2)20-15(21)12-8-19-14(17)7-13(12)18/h3-9H,1-2H3,(H2,18,19)(H,20,21)/t9-/m1/s1
InChIKeyABDDPAOTUJTNJP-SECBINFHSA-N
XLogP2.70
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[(1R)-1-[(4-amino-6-bromopyridine-3-carbonyl)amino]ethyl]benzoate with MolForge

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Related Compounds

2-amino-4-bromo-N-[(1S)-1-(3-bromophenyl)ethyl]benzamide
CID 81376479
2-amino-N-[1-(3-bromophenyl)ethyl]benzamide
CID 61021681
methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 154729915
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]benzoate
CID 171213776
methyl 3-(dibromomethyl)benzoate
CID 11174289
2-amino-N-[1-(3-hydroxyphenyl)ethyl]benzamide
CID 61213095
2-amino-N-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylbenzamide
CID 81355155
2-amino-N-[(1R)-1-(3-chlorophenyl)ethyl]benzamide
CID 81372365
N-[1-(3-aminophenyl)ethyl]-3-bromobenzamide
CID 43297641
methyl 3-[[5-(1-phenylethylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109232851
methyl 3-(1-aminopropan-2-yl)benzoate
CID 69047814

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R)-1-[(4-amino-6-bromopyridine-3-carbonyl)amino]ethyl]benzoate?
The IUPAC name of methyl 3-[(1R)-1-[(4-amino-6-bromopyridine-3-carbonyl)amino]ethyl]benzoate (CID 167403916) is methyl 3-[(1R)-1-[(4-amino-6-bromopyridine-3-carbonyl)amino]ethyl]benzoate.
What is the SMILES notation for methyl 3-[(1R)-1-[(4-amino-6-bromopyridine-3-carbonyl)amino]ethyl]benzoate?
The canonical SMILES for methyl 3-[(1R)-1-[(4-amino-6-bromopyridine-3-carbonyl)amino]ethyl]benzoate is COC(=O)c1cccc([C@@H](C)NC(=O)c2cnc(Br)cc2N)c1.
What is the InChIKey of methyl 3-[(1R)-1-[(4-amino-6-bromopyridine-3-carbonyl)amino]ethyl]benzoate?
The InChIKey is ABDDPAOTUJTNJP-SECBINFHSA-N. The full InChI is InChI=1S/C16H16BrN3O3/c1-9(10-4-3-5-11(6-10)16(22)23-2)20-15(21)12-8-19-14(17)7-13(12)18/h3-9H,1-2H3,(H2,18,19)(H,20,21)/t9-/m1/s1.
What are the key properties of methyl 3-[(1R)-1-[(4-amino-6-bromopyridine-3-carbonyl)amino]ethyl]benzoate?
methyl 3-[(1R)-1-[(4-amino-6-bromopyridine-3-carbonyl)amino]ethyl]benzoate has a molecular weight of 378.23 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R)-1-[(4-amino-6-bromopyridine-3-carbonyl)amino]ethyl]benzoate is sourced from PubChem (CID 167403916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).