methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-3-carboxylate

C14H17BrN2O4 — CID 78919229

IUPACmethyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)Cn2cc(Br)ccc2=O)C1
InChIInChI=1S/C14H17BrN2O4/c1-21-14(20)10-3-2-6-16(7-10)13(19)9-17-8-11(15)4-5-12(17)18/h4-5,8,10H,2-3,6-7,9H2,1H3
InChIKeyODNKJJNBFRNURJ-UHFFFAOYSA-N
MW357.20 g/mol
LogP1.02
Rot. Bonds3

About methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-3-carboxylate

methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-3-carboxylate (PubChem CID 78919229) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-3-carboxylate
PubChem CID78919229
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Namemethyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)Cn2cc(Br)ccc2=O)C1
InChIInChI=1S/C14H17BrN2O4/c1-21-14(20)10-3-2-6-16(7-10)13(19)9-17-8-11(15)4-5-12(17)18/h4-5,8,10H,2-3,6-7,9H2,1H3
InChIKeyODNKJJNBFRNURJ-UHFFFAOYSA-N
XLogP1.02
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63030591
methyl 1-[2-(4-bromophenoxy)acetyl]piperidine-3-carboxylate
CID 78918831
methyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78918852
4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55637875
methyl (3S)-1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-3-carboxylate
CID 79037659
methyl 1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperidine-3-carboxylate
CID 78919114
5-bromo-1-(2-cyclopentyl-2-oxoethyl)pyridin-2-one
CID 104751175
5-bromo-1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyridin-2-one
CID 94155096
3-(3-methoxycarbonylpiperidin-1-yl)-3-oxopropanoic acid
CID 115538673
methyl (3S)-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 78919538
methyl 1-[2-(2,6-dichlorophenyl)acetyl]piperidine-3-carboxylate
CID 78919018
methyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate
CID 78919146

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-3-carboxylate (CID 78919229) is methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)Cn2cc(Br)ccc2=O)C1.
What is the InChIKey of methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-3-carboxylate?
The InChIKey is ODNKJJNBFRNURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-21-14(20)10-3-2-6-16(7-10)13(19)9-17-8-11(15)4-5-12(17)18/h4-5,8,10H,2-3,6-7,9H2,1H3.
What are the key properties of methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-3-carboxylate?
methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-3-carboxylate has a molecular weight of 357.20 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 78919229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).