2-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]butanoic acid

C11H17BrN2O3 — CID 166259191

IUPAC2-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N1CC=C(Br)CC1)C(=O)O
InChIInChI=1S/C11H17BrN2O3/c1-2-8(10(15)16)7-13-11(17)14-5-3-9(12)4-6-14/h3,8H,2,4-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyFIHNTQBEIYZECR-UHFFFAOYSA-N
MW305.17 g/mol
LogP1.79
Rot. Bonds4

About 2-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]butanoic acid

2-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]butanoic acid (PubChem CID 166259191) has the molecular formula C11H17BrN2O3 and a molecular weight of 305.17 g/mol. Its IUPAC name is 2-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]butanoic acid
PubChem CID166259191
Molecular FormulaC11H17BrN2O3
Molecular Weight305.17 g/mol
Exact Mass304.04
IUPAC Name2-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N1CC=C(Br)CC1)C(=O)O
InChIInChI=1S/C11H17BrN2O3/c1-2-8(10(15)16)7-13-11(17)14-5-3-9(12)4-6-14/h3,8H,2,4-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyFIHNTQBEIYZECR-UHFFFAOYSA-N
XLogP1.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]butanoic acid with MolForge

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Related Compounds

2-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]butanoic acid
CID 65226302
2-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid
CID 65226631
2-hydroxy-3-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid
CID 114412030
4-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 166259197
2-[[(3-piperidin-1-ylpyrrolidine-1-carbonyl)amino]methyl]butanoic acid
CID 65226508
2-[[(3-ethoxypiperidine-1-carbonyl)amino]methyl]butanoic acid
CID 65221277
2-[[(4-methoxycarbonylpiperidine-1-carbonyl)amino]methyl]butanoic acid
CID 65217912
2-[[(4-cyclopentylpiperazine-1-carbonyl)amino]methyl]butanoic acid
CID 65221564
4-[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-1-ethylpyrazole-3-carboxylic acid
CID 166301805
2-[(azepane-1-carbonylamino)methyl]pentanoic acid
CID 65217882
2-[[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]methyl]butanoic acid
CID 107457531
2-[[[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]methyl]-3-methylbutanoic acid
CID 114412196

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]butanoic acid (CID 166259191) is 2-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]butanoic acid is CCC(CNC(=O)N1CC=C(Br)CC1)C(=O)O.
What is the InChIKey of 2-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]butanoic acid?
The InChIKey is FIHNTQBEIYZECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O3/c1-2-8(10(15)16)7-13-11(17)14-5-3-9(12)4-6-14/h3,8H,2,4-7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 2-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]butanoic acid?
2-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]butanoic acid has a molecular weight of 305.17 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 166259191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).