tert-butyl 2,6-diethyl-4-(5-hydroxypyrimidin-2-yl)arsanylpiperidine-1-carboxylate

C18H30AsN3O3 — CID 173108449

IUPACtert-butyl 2,6-diethyl-4-(5-hydroxypyrimidin-2-yl)arsanylpiperidine-1-carboxylate
SMILESCCC1CC([AsH]c2ncc(O)cn2)CC(CC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H30AsN3O3/c1-6-13-8-12(19-16-20-10-15(23)11-21-16)9-14(7-2)22(13)17(24)25-18(3,4)5/h10-14,19,23H,6-9H2,1-5H3
InChIKeyXZFREJISZPQMFC-UHFFFAOYSA-N
MW411.38 g/mol
LogP2.62
Rot. Bonds4

About tert-butyl 2,6-diethyl-4-(5-hydroxypyrimidin-2-yl)arsanylpiperidine-1-carboxylate

tert-butyl 2,6-diethyl-4-(5-hydroxypyrimidin-2-yl)arsanylpiperidine-1-carboxylate (PubChem CID 173108449) has the molecular formula C18H30AsN3O3 and a molecular weight of 411.38 g/mol. Its IUPAC name is tert-butyl 2,6-diethyl-4-(5-hydroxypyrimidin-2-yl)arsanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,6-diethyl-4-(5-hydroxypyrimidin-2-yl)arsanylpiperidine-1-carboxylate
PubChem CID173108449
Molecular FormulaC18H30AsN3O3
Molecular Weight411.38 g/mol
Exact Mass411.15
IUPAC Nametert-butyl 2,6-diethyl-4-(5-hydroxypyrimidin-2-yl)arsanylpiperidine-1-carboxylate
SMILESCCC1CC([AsH]c2ncc(O)cn2)CC(CC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H30AsN3O3/c1-6-13-8-12(19-16-20-10-15(23)11-21-16)9-14(7-2)22(13)17(24)25-18(3,4)5/h10-14,19,23H,6-9H2,1-5H3
InChIKeyXZFREJISZPQMFC-UHFFFAOYSA-N
XLogP2.62
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl 4-(5-hydroxypyrimidin-2-yl)piperazine-1-carboxylate
CID 58190410
tert-butyl (2S,6R)-2,6-diethyl-4-[(5-hydroxypyrimidin-2-yl)amino]piperidine-1-carboxylate
CID 57686762
propan-2-yl (2R,6S)-2,6-diethyl-4-[(5-hydroxypyrimidin-2-yl)amino]piperidine-1-carboxylate
CID 57963510
Tert-butyl 4-(5-hydroxypyrimidin-2-YL)piperidine-1-carboxylate
CID 58190311
(R)-tert-Butyl 4-(5-hydroxypyrimidin-2-yl)-2-methylpiperazine-1-carboxylate
CID 58190313
tert-butyl (1R,4R)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 58190319
tert-butyl (3S)-4-(5-hydroxypyrimidin-2-yl)-3-methylpiperazine-1-carboxylate
CID 58190326
tert-butyl (2R,5S)-4-(5-hydroxypyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 58190327
tert-butyl (1S,4S)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 58190338
(S)-tert-Butyl 4-(5-hydroxypyrimidin-2-yl)-2-methylpiperazine-1-carboxylate
CID 58190350
tert-butyl (3S,5R)-4-(5-hydroxypyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate
CID 58190356
(R)-tert-butyl 4-(5-hydroxypyrimidin-2-yl)-3-methylpiperazine-1-carboxylate
CID 58190358

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,6-diethyl-4-(5-hydroxypyrimidin-2-yl)arsanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2,6-diethyl-4-(5-hydroxypyrimidin-2-yl)arsanylpiperidine-1-carboxylate (CID 173108449) is tert-butyl 2,6-diethyl-4-(5-hydroxypyrimidin-2-yl)arsanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,6-diethyl-4-(5-hydroxypyrimidin-2-yl)arsanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2,6-diethyl-4-(5-hydroxypyrimidin-2-yl)arsanylpiperidine-1-carboxylate is CCC1CC([AsH]c2ncc(O)cn2)CC(CC)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,6-diethyl-4-(5-hydroxypyrimidin-2-yl)arsanylpiperidine-1-carboxylate?
The InChIKey is XZFREJISZPQMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30AsN3O3/c1-6-13-8-12(19-16-20-10-15(23)11-21-16)9-14(7-2)22(13)17(24)25-18(3,4)5/h10-14,19,23H,6-9H2,1-5H3.
What are the key properties of tert-butyl 2,6-diethyl-4-(5-hydroxypyrimidin-2-yl)arsanylpiperidine-1-carboxylate?
tert-butyl 2,6-diethyl-4-(5-hydroxypyrimidin-2-yl)arsanylpiperidine-1-carboxylate has a molecular weight of 411.38 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,6-diethyl-4-(5-hydroxypyrimidin-2-yl)arsanylpiperidine-1-carboxylate is sourced from PubChem (CID 173108449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).