methyl 4-[(2-bromopyridine-4-carbonyl)amino]butanoate

C11H13BrN2O3 — CID 103752037

IUPACmethyl 4-[(2-bromopyridine-4-carbonyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccnc(Br)c1
InChIInChI=1S/C11H13BrN2O3/c1-17-10(15)3-2-5-14-11(16)8-4-6-13-9(12)7-8/h4,6-7H,2-3,5H2,1H3,(H,14,16)
InChIKeyRGRUDQJREKAONH-UHFFFAOYSA-N
MW301.14 g/mol
LogP1.53
Rot. Bonds5

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

methyl 4-[(2-bromopyridine-4-carbonyl)amino]butanoate (PubChem CID 103752037) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is methyl 4-[(2-bromopyridine-4-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-bromopyridine-4-carbonyl)amino]butanoate
PubChem CID103752037
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Namemethyl 4-[(2-bromopyridine-4-carbonyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccnc(Br)c1
InChIInChI=1S/C11H13BrN2O3/c1-17-10(15)3-2-5-14-11(16)8-4-6-13-9(12)7-8/h4,6-7H,2-3,5H2,1H3,(H,14,16)
InChIKeyRGRUDQJREKAONH-UHFFFAOYSA-N
XLogP1.53
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-hexylpyridine-4-carboxamide
CID 103752172
2-bromo-N-[4-(dimethylamino)butyl]pyridine-4-carboxamide
CID 103755357
2-bromo-N-(3,3-dimethylbutyl)pyridine-4-carboxamide
CID 103754460
methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate
CID 114003913
2-bromo-N-[2-(carbamoylamino)ethyl]pyridine-4-carboxamide
CID 103755430
2-bromo-N-(2-methylsulfinylethyl)pyridine-4-carboxamide
CID 103752757
methyl 6-(pyridine-4-carbonylamino)hexanoate
CID 39070425
2-bromo-N-(3-phenylmethoxypropyl)pyridine-4-carboxamide
CID 103754007
methyl 4-benzamidobutanoate
CID 13197711
methyl 3-[(2-bromopyridine-4-carbonyl)-(2-methylpropyl)amino]propanoate
CID 103752528
methyl 6-[(3-bromo-4-chlorobenzoyl)amino]hexanoate
CID 103841612
4-[(2-methylpyridine-4-carbonyl)amino]butanoic acid
CID 106752465

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-bromopyridine-4-carbonyl)amino]butanoate?
The IUPAC name of methyl 4-[(2-bromopyridine-4-carbonyl)amino]butanoate (CID 103752037) is methyl 4-[(2-bromopyridine-4-carbonyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(2-bromopyridine-4-carbonyl)amino]butanoate?
The canonical SMILES for methyl 4-[(2-bromopyridine-4-carbonyl)amino]butanoate is COC(=O)CCCNC(=O)c1ccnc(Br)c1.
What is the InChIKey of methyl 4-[(2-bromopyridine-4-carbonyl)amino]butanoate?
The InChIKey is RGRUDQJREKAONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-17-10(15)3-2-5-14-11(16)8-4-6-13-9(12)7-8/h4,6-7H,2-3,5H2,1H3,(H,14,16).
What are the key properties of methyl 4-[(2-bromopyridine-4-carbonyl)amino]butanoate?
methyl 4-[(2-bromopyridine-4-carbonyl)amino]butanoate has a molecular weight of 301.14 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-bromopyridine-4-carbonyl)amino]butanoate is sourced from PubChem (CID 103752037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).