2-acetamido-2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid

C24H37BClN3O5 — CID 66833638

IUPAC2-acetamido-2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid
SMILESCC(=O)NC(CCCCB1OC(C)(C)C(C)(C)O1)(C(=O)O)C1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C24H37BClN3O5/c1-17(30)28-24(21(31)32,12-6-7-13-25-33-22(2,3)23(4,5)34-25)18-10-14-29(15-11-18)20-9-8-19(26)16-27-20/h8-9,16,18H,6-7,10-15H2,1-5H3,(H,28,30)(H,31,32)
InChIKeyJHZFHEZQCIGSDW-UHFFFAOYSA-N
MW493.84 g/mol
LogP4.17
Rot. Bonds9

About 2-acetamido-2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid

2-acetamido-2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid (PubChem CID 66833638) has the molecular formula C24H37BClN3O5 and a molecular weight of 493.84 g/mol. Its IUPAC name is 2-acetamido-2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid.

Molecular Properties

Compound Name2-acetamido-2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid
PubChem CID66833638
Molecular FormulaC24H37BClN3O5
Molecular Weight493.84 g/mol
Exact Mass493.25
IUPAC Name2-acetamido-2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid
SMILESCC(=O)NC(CCCCB1OC(C)(C)C(C)(C)O1)(C(=O)O)C1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C24H37BClN3O5/c1-17(30)28-24(21(31)32,12-6-7-13-25-33-22(2,3)23(4,5)34-25)18-10-14-29(15-11-18)20-9-8-19(26)16-27-20/h8-9,16,18H,6-7,10-15H2,1-5H3,(H,28,30)(H,31,32)
InChIKeyJHZFHEZQCIGSDW-UHFFFAOYSA-N
XLogP4.17
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.84
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-acetamido-2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid with MolForge

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Related Compounds

1-(5-chloro-2-pyridinyl)piperidine-4-carboxylic acid
CID 16787048
1-(5-chloro-2-pyridinyl)-N-(2-methylbutan-2-yl)piperidine-4-carboxamide
CID 39394641
5-chloro-2-(4,4-dimethylpiperidin-1-yl)pyridine
CID 66233669
1-(4-chlorophenyl)-3-[6-[4-(1,1-difluoroethyl)piperidin-1-yl]-3-pyridinyl]urea
CID 142206299
1-[1-(5-chloro-2-pyridinyl)piperidin-3-yl]ethanone
CID 63844432
(2R)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]piperidine-2-carboxylic acid
CID 97317775
2-acetamido-2-[4-[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]cyclohexyl]hex-5-enoic acid
CID 66833285
5-chloro-2-(3,4-dimethylpiperidin-1-yl)pyridine
CID 115871255
(3S)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703193
(3R)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148072
N-[4-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 122157779
N-[(4-chlorophenyl)methyl]-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 39705993

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid?
The IUPAC name of 2-acetamido-2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid (CID 66833638) is 2-acetamido-2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid.
What is the SMILES notation for 2-acetamido-2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid?
The canonical SMILES for 2-acetamido-2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid is CC(=O)NC(CCCCB1OC(C)(C)C(C)(C)O1)(C(=O)O)C1CCN(c2ccc(Cl)cn2)CC1.
What is the InChIKey of 2-acetamido-2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid?
The InChIKey is JHZFHEZQCIGSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37BClN3O5/c1-17(30)28-24(21(31)32,12-6-7-13-25-33-22(2,3)23(4,5)34-25)18-10-14-29(15-11-18)20-9-8-19(26)16-27-20/h8-9,16,18H,6-7,10-15H2,1-5H3,(H,28,30)(H,31,32).
What are the key properties of 2-acetamido-2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid?
2-acetamido-2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid has a molecular weight of 493.84 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid is sourced from PubChem (CID 66833638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).