(2-amino-2-oxoethyl) 4-[1-(6-bromo-2-pyridinyl)piperidin-4-yl]butanoate

C16H22BrN3O3 — CID 58032757

IUPAC(2-amino-2-oxoethyl) 4-[1-(6-bromo-2-pyridinyl)piperidin-4-yl]butanoate
SMILESNC(=O)COC(=O)CCCC1CCN(c2cccc(Br)n2)CC1
InChIInChI=1S/C16H22BrN3O3/c17-13-4-2-5-15(19-13)20-9-7-12(8-10-20)3-1-6-16(22)23-11-14(18)21/h2,4-5,12H,1,3,6-11H2,(H2,18,21)
InChIKeyVYYHIIAEZNBUCH-UHFFFAOYSA-N
MW384.27 g/mol
LogP2.26
Rot. Bonds7

About (2-amino-2-oxoethyl) 4-[1-(6-bromo-2-pyridinyl)piperidin-4-yl]butanoate

(2-amino-2-oxoethyl) 4-[1-(6-bromo-2-pyridinyl)piperidin-4-yl]butanoate (PubChem CID 58032757) has the molecular formula C16H22BrN3O3 and a molecular weight of 384.27 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 4-[1-(6-bromo-2-pyridinyl)piperidin-4-yl]butanoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 4-[1-(6-bromo-2-pyridinyl)piperidin-4-yl]butanoate
PubChem CID58032757
Molecular FormulaC16H22BrN3O3
Molecular Weight384.27 g/mol
Exact Mass383.08
IUPAC Name(2-amino-2-oxoethyl) 4-[1-(6-bromo-2-pyridinyl)piperidin-4-yl]butanoate
SMILESNC(=O)COC(=O)CCCC1CCN(c2cccc(Br)n2)CC1
InChIInChI=1S/C16H22BrN3O3/c17-13-4-2-5-15(19-13)20-9-7-12(8-10-20)3-1-6-16(22)23-11-14(18)21/h2,4-5,12H,1,3,6-11H2,(H2,18,21)
InChIKeyVYYHIIAEZNBUCH-UHFFFAOYSA-N
XLogP2.26
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylamino)-2-oxoethyl] 4-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]butanoate
CID 58032739
(2-amino-2-oxoethyl) 4-(1-pyrazin-2-ylpiperidin-4-yl)butanoate
CID 58032790
(2-amino-2-oxoethyl) 4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]butanoate
CID 58032679
(2-amino-2-oxoethyl) 4-(1-quinolin-3-ylpiperidin-4-yl)butanoate
CID 58032803
(2-amino-2-oxoethyl) 3-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]propanoate
CID 58032724
2-bromo-6-(4-ethylpiperidin-1-yl)pyridine
CID 63963224
(2-amino-2-oxoethyl) 3-[1-(4-phenylpyrimidin-2-yl)piperidin-4-yl]propanoate
CID 58032701
[2-(methylamino)-2-oxoethyl] 4-(1-isoquinolin-3-ylpiperidin-4-yl)butanoate
CID 58032707
(2-amino-2-oxoethyl) 3-[1-[5-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]propanoate
CID 58032759
1-[1-(6-bromo-2-pyridinyl)piperidin-4-yl]-N,N-dimethylmethanamine
CID 63962807
(2-amino-2-oxoethyl) 3-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]propanoate
CID 58032791
3-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-pyridinyl]benzamide
CID 141345390

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 4-[1-(6-bromo-2-pyridinyl)piperidin-4-yl]butanoate?
The IUPAC name of (2-amino-2-oxoethyl) 4-[1-(6-bromo-2-pyridinyl)piperidin-4-yl]butanoate (CID 58032757) is (2-amino-2-oxoethyl) 4-[1-(6-bromo-2-pyridinyl)piperidin-4-yl]butanoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 4-[1-(6-bromo-2-pyridinyl)piperidin-4-yl]butanoate?
The canonical SMILES for (2-amino-2-oxoethyl) 4-[1-(6-bromo-2-pyridinyl)piperidin-4-yl]butanoate is NC(=O)COC(=O)CCCC1CCN(c2cccc(Br)n2)CC1.
What is the InChIKey of (2-amino-2-oxoethyl) 4-[1-(6-bromo-2-pyridinyl)piperidin-4-yl]butanoate?
The InChIKey is VYYHIIAEZNBUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O3/c17-13-4-2-5-15(19-13)20-9-7-12(8-10-20)3-1-6-16(22)23-11-14(18)21/h2,4-5,12H,1,3,6-11H2,(H2,18,21).
What are the key properties of (2-amino-2-oxoethyl) 4-[1-(6-bromo-2-pyridinyl)piperidin-4-yl]butanoate?
(2-amino-2-oxoethyl) 4-[1-(6-bromo-2-pyridinyl)piperidin-4-yl]butanoate has a molecular weight of 384.27 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 4-[1-(6-bromo-2-pyridinyl)piperidin-4-yl]butanoate is sourced from PubChem (CID 58032757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).