methyl 3-[(2-bromopyridine-4-carbonyl)-(2-methylpropyl)amino]propanoate

C14H19BrN2O3 — CID 103752528

IUPACmethyl 3-[(2-bromopyridine-4-carbonyl)-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)c1ccnc(Br)c1
InChIInChI=1S/C14H19BrN2O3/c1-10(2)9-17(7-5-13(18)20-3)14(19)11-4-6-16-12(15)8-11/h4,6,8,10H,5,7,9H2,1-3H3
InChIKeyTTZBYAGNRGGJTK-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.51
Rot. Bonds6

About methyl 3-[(2-bromopyridine-4-carbonyl)-(2-methylpropyl)amino]propanoate

methyl 3-[(2-bromopyridine-4-carbonyl)-(2-methylpropyl)amino]propanoate (PubChem CID 103752528) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is methyl 3-[(2-bromopyridine-4-carbonyl)-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-bromopyridine-4-carbonyl)-(2-methylpropyl)amino]propanoate
PubChem CID103752528
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Namemethyl 3-[(2-bromopyridine-4-carbonyl)-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)c1ccnc(Br)c1
InChIInChI=1S/C14H19BrN2O3/c1-10(2)9-17(7-5-13(18)20-3)14(19)11-4-6-16-12(15)8-11/h4,6,8,10H,5,7,9H2,1-3H3
InChIKeyTTZBYAGNRGGJTK-UHFFFAOYSA-N
XLogP2.51
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.51
H-Bond Donors ≤ 50
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-[benzoyl(2-methylpropyl)amino]propanoate
CID 60860018
2-bromo-N-(2-methylpropyl)-N-propan-2-ylpyridine-4-carboxamide
CID 103755064
methyl 3-[ethyl-(2-fluoropyridine-4-carbonyl)amino]propanoate
CID 103633415
methyl 3-[(2-bromo-5-fluorobenzoyl)-(2-methylpropyl)amino]propanoate
CID 60857728
methyl 4-[(2-bromopyridine-4-carbonyl)amino]butanoate
CID 103752037
methyl 3-[2-methylpropyl-[4-(methylsulfanylmethyl)benzoyl]amino]propanoate
CID 87009581
2-bromo-N-butyl-N-ethylpyridine-4-carboxamide
CID 103751876
2-chloro-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)pyridine-4-carboxamide
CID 61053425
methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoate
CID 66376689
methyl 3-[(5-chloro-1,3,4-thiadiazole-2-carbonyl)-(2-methylpropyl)amino]propanoate
CID 80625299
2-bromo-N,N-bis(2-cyanoethyl)pyridine-4-carboxamide
CID 113255617
methyl 3-[(6-chloropyrazine-2-carbonyl)-(2-methylpropyl)amino]propanoate
CID 103337286

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromopyridine-4-carbonyl)-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[(2-bromopyridine-4-carbonyl)-(2-methylpropyl)amino]propanoate (CID 103752528) is methyl 3-[(2-bromopyridine-4-carbonyl)-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(2-bromopyridine-4-carbonyl)-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[(2-bromopyridine-4-carbonyl)-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(C)C)C(=O)c1ccnc(Br)c1.
What is the InChIKey of methyl 3-[(2-bromopyridine-4-carbonyl)-(2-methylpropyl)amino]propanoate?
The InChIKey is TTZBYAGNRGGJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-10(2)9-17(7-5-13(18)20-3)14(19)11-4-6-16-12(15)8-11/h4,6,8,10H,5,7,9H2,1-3H3.
What are the key properties of methyl 3-[(2-bromopyridine-4-carbonyl)-(2-methylpropyl)amino]propanoate?
methyl 3-[(2-bromopyridine-4-carbonyl)-(2-methylpropyl)amino]propanoate has a molecular weight of 343.22 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromopyridine-4-carbonyl)-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 103752528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).