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

C13H17BrN2O3 — CID 103752237

IUPACmethyl 2-[(2-bromopyridine-3-carbonyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1cccnc1Br
InChIInChI=1S/C13H17BrN2O3/c1-8(2)7-10(13(18)19-3)16-12(17)9-5-4-6-15-11(9)14/h4-6,8,10H,7H2,1-3H3,(H,16,17)
InChIKeyXOBNTTHHWZSIMP-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.16
Rot. Bonds5

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

methyl 2-[(2-bromopyridine-3-carbonyl)amino]-4-methylpentanoate (PubChem CID 103752237) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is methyl 2-[(2-bromopyridine-3-carbonyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(2-bromopyridine-3-carbonyl)amino]-4-methylpentanoate
PubChem CID103752237
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Namemethyl 2-[(2-bromopyridine-3-carbonyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1cccnc1Br
InChIInChI=1S/C13H17BrN2O3/c1-8(2)7-10(13(18)19-3)16-12(17)9-5-4-6-15-11(9)14/h4-6,8,10H,7H2,1-3H3,(H,16,17)
InChIKeyXOBNTTHHWZSIMP-UHFFFAOYSA-N
XLogP2.16
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.16
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 2-[(2-bromo-3-methylbenzoyl)amino]-4-methylpentanoate
CID 103852803
methyl 4-methyl-2-[(3-methylpyridine-2-carbonyl)amino]pentanoate
CID 62338800
methyl 2-[(3-aminopyridine-2-carbonyl)amino]-4-methylpentanoate
CID 104741240
(2S)-2-[(2-bromopyridine-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 114036704
2-bromo-N-[1-(dimethylamino)-4-methylpentan-2-yl]pyridine-3-carboxamide
CID 103752619
methyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate
CID 1224241
2-bromo-N-pentan-3-ylpyridine-3-carboxamide
CID 103751829
methyl 4-methyl-2-(quinoline-6-carbonylamino)pentanoate
CID 68954177
2-bromo-N-(1-methoxybutan-2-yl)pyridine-3-carboxamide
CID 103755507
tert-butyl (2R)-2-[(2-bromopyridine-3-carbonyl)amino]propanoate
CID 103774609
methyl 4-methyl-2-(1,3-thiazole-2-carbonylamino)pentanoate
CID 110486192
2-[(2-bromopyridine-3-carbonyl)amino]hexanoic acid
CID 104543371

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromopyridine-3-carbonyl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(2-bromopyridine-3-carbonyl)amino]-4-methylpentanoate (CID 103752237) is methyl 2-[(2-bromopyridine-3-carbonyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(2-bromopyridine-3-carbonyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(2-bromopyridine-3-carbonyl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)c1cccnc1Br.
What is the InChIKey of methyl 2-[(2-bromopyridine-3-carbonyl)amino]-4-methylpentanoate?
The InChIKey is XOBNTTHHWZSIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-8(2)7-10(13(18)19-3)16-12(17)9-5-4-6-15-11(9)14/h4-6,8,10H,7H2,1-3H3,(H,16,17).
What are the key properties of methyl 2-[(2-bromopyridine-3-carbonyl)amino]-4-methylpentanoate?
methyl 2-[(2-bromopyridine-3-carbonyl)amino]-4-methylpentanoate has a molecular weight of 329.19 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromopyridine-3-carbonyl)amino]-4-methylpentanoate is sourced from PubChem (CID 103752237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).