tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate

C21H26ClN3O3 — CID 166909960

IUPACtert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2cccc(CO)n2)CCCC1c1ncccc1Cl
InChIInChI=1S/C21H26ClN3O3/c1-21(2,3)28-20(27)25-17(16-9-4-7-14(13-26)24-16)10-5-11-18(25)19-15(22)8-6-12-23-19/h4,6-9,12,17-18,26H,5,10-11,13H2,1-3H3
InChIKeyFWJLYWYWVHDNIO-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.83
Rot. Bonds3

About tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate

tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate (PubChem CID 166909960) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate
PubChem CID166909960
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Nametert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2cccc(CO)n2)CCCC1c1ncccc1Cl
InChIInChI=1S/C21H26ClN3O3/c1-21(2,3)28-20(27)25-17(16-9-4-7-14(13-26)24-16)10-5-11-18(25)19-15(22)8-6-12-23-19/h4,6-9,12,17-18,26H,5,10-11,13H2,1-3H3
InChIKeyFWJLYWYWVHDNIO-UHFFFAOYSA-N
XLogP4.83
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-[(3-fluorosulfanylimidazol-4-yl)methyl]-2-pyridinyl]piperidine-1-carboxylate;ethane
CID 162531615
tert-butyl (6S)-2-[6-[methoxy(methyl)carbamoyl]-2-pyridinyl]-6-(3-methyl-2-pyridinyl)piperidine-1-carboxylate
CID 166909965
tert-butyl 3-(2-quinolin-8-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948622
tert-butyl 2-quinolin-6-ylpiperidine-1-carboxylate
CID 102544437
tert-butyl (2S)-2-(3-chloropyrazin-2-yl)pyrrolidine-1-carboxylate
CID 124997181
2-[6-[1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-2-pyridinyl]acetamide
CID 162531904
tert-butyl 3-(2-methylpyridine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950392
tert-butyl 2-(3-chloropyrazin-2-yl)azetidine-1-carboxylate
CID 174701706
tert-butyl 3-(quinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942050
tert-butyl 2-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 71631756
tert-butyl 3-(3-phenyl-2-pyridinyl)azetidine-1-carboxylate
CID 58547347
tert-butyl 2-(6-bromo-2-pyridinyl)-6-[C-[(Z)-but-2-en-2-yl]-N-methylcarbonimidoyl]piperidine-1-carboxylate;ethane
CID 162531698

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate (CID 166909960) is tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1C(c2cccc(CO)n2)CCCC1c1ncccc1Cl.
What is the InChIKey of tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate?
The InChIKey is FWJLYWYWVHDNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-21(2,3)28-20(27)25-17(16-9-4-7-14(13-26)24-16)10-5-11-18(25)19-15(22)8-6-12-23-19/h4,6-9,12,17-18,26H,5,10-11,13H2,1-3H3.
What are the key properties of tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate?
tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate has a molecular weight of 403.91 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-chloro-2-pyridinyl)-6-[6-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 166909960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).