cyclobutyl 6-(2-bromopropanoylamino)pyridine-3-carboxylate

C13H15BrN2O3 — CID 163237778

IUPACcyclobutyl 6-(2-bromopropanoylamino)pyridine-3-carboxylate
SMILESCC(Br)C(=O)Nc1ccc(C(=O)OC2CCC2)cn1
InChIInChI=1S/C13H15BrN2O3/c1-8(14)12(17)16-11-6-5-9(7-15-11)13(18)19-10-3-2-4-10/h5-8,10H,2-4H2,1H3,(H,15,16,17)
InChIKeyFNJAKVQVTXPTIR-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.51
Rot. Bonds4

About cyclobutyl 6-(2-bromopropanoylamino)pyridine-3-carboxylate

cyclobutyl 6-(2-bromopropanoylamino)pyridine-3-carboxylate (PubChem CID 163237778) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is cyclobutyl 6-(2-bromopropanoylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Namecyclobutyl 6-(2-bromopropanoylamino)pyridine-3-carboxylate
PubChem CID163237778
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Namecyclobutyl 6-(2-bromopropanoylamino)pyridine-3-carboxylate
SMILESCC(Br)C(=O)Nc1ccc(C(=O)OC2CCC2)cn1
InChIInChI=1S/C13H15BrN2O3/c1-8(14)12(17)16-11-6-5-9(7-15-11)13(18)19-10-3-2-4-10/h5-8,10H,2-4H2,1H3,(H,15,16,17)
InChIKeyFNJAKVQVTXPTIR-UHFFFAOYSA-N
XLogP2.51
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[5-(cyclopropylmethyl)-2-pyridinyl]propanamide
CID 163238093
2-bromo-N-[5-(cyclopropylmethoxy)-2-pyridinyl]propanamide
CID 163238031
cyclopentyl 6-[2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanoylamino]pyridine-3-carboxylate
CID 174230952
methyl 6-(cyclopentylamino)pyridine-3-carboxylate
CID 154654018
cyclohexyl 6-chloropyridine-3-carboxylate
CID 60716124
(3-ethylcyclohexyl) 6-bromopyridine-3-carboxylate
CID 66463763
N,N-dimethyl-6-[(4-propan-2-ylcycloheptyl)amino]pyridine-3-carboxamide
CID 133479815
2-bromo-N-(5-phenylmethoxy-2-pyridinyl)propanamide
CID 163237790
2-amino-N-[5-[cyclohexyl(methyl)amino]-2-pyridinyl]propanamide
CID 82034836
(2R)-2-bromo-N-[5-(2,4-difluorophenoxy)-2-pyridinyl]propanamide
CID 163237982
cyclododecyl 4-acetamidobenzoate
CID 3973983
2-bromo-N-(2-methylpyrimidin-5-yl)propanamide
CID 131183260

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 6-(2-bromopropanoylamino)pyridine-3-carboxylate?
The IUPAC name of cyclobutyl 6-(2-bromopropanoylamino)pyridine-3-carboxylate (CID 163237778) is cyclobutyl 6-(2-bromopropanoylamino)pyridine-3-carboxylate.
What is the SMILES notation for cyclobutyl 6-(2-bromopropanoylamino)pyridine-3-carboxylate?
The canonical SMILES for cyclobutyl 6-(2-bromopropanoylamino)pyridine-3-carboxylate is CC(Br)C(=O)Nc1ccc(C(=O)OC2CCC2)cn1.
What is the InChIKey of cyclobutyl 6-(2-bromopropanoylamino)pyridine-3-carboxylate?
The InChIKey is FNJAKVQVTXPTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-8(14)12(17)16-11-6-5-9(7-15-11)13(18)19-10-3-2-4-10/h5-8,10H,2-4H2,1H3,(H,15,16,17).
What are the key properties of cyclobutyl 6-(2-bromopropanoylamino)pyridine-3-carboxylate?
cyclobutyl 6-(2-bromopropanoylamino)pyridine-3-carboxylate has a molecular weight of 327.18 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 6-(2-bromopropanoylamino)pyridine-3-carboxylate is sourced from PubChem (CID 163237778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).