tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxopyrimidin-4-yl]oxypiperidine-1-carboxylate

C21H27N3O6S — CID 57468354

IUPACtert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxopyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)n2)CC1
InChIInChI=1S/C21H27N3O6S/c1-21(2,3)30-20(26)23-12-9-16(10-13-23)29-18-11-14-24(19(25)22-18)15-5-7-17(8-6-15)31(4,27)28/h5-8,11,14,16H,9-10,12-13H2,1-4H3
InChIKeyZEBAPWOKCIXYKD-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.41
Rot. Bonds4

About tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxopyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxopyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 57468354) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxopyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxopyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID57468354
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Nametert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxopyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)n2)CC1
InChIInChI=1S/C21H27N3O6S/c1-21(2,3)30-20(26)23-12-9-16(10-13-23)29-18-11-14-24(19(25)22-18)15-5-7-17(8-6-15)31(4,27)28/h5-8,11,14,16H,9-10,12-13H2,1-4H3
InChIKeyZEBAPWOKCIXYKD-UHFFFAOYSA-N
XLogP2.41
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylanilino)-2-pyridinyl]oxy]piperidine-1-carboxylate
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tert-butyl (3R,4S)-3-fluoro-4-(4-methylsulfonylphenoxy)piperidine-1-carboxylate
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tert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carboxylate
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tert-butyl 4-[5-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazin-2-yl]oxypiperidine-1-carboxylate
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4-(1-benzoylpiperidin-4-yl)oxy-1-(4-methylsulfonylphenyl)pyridin-2-one
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tert-butyl 4-[[3-carbamoyl-5-(4-methylsulfonylphenyl)-6-oxo-1H-pyridazin-4-yl]oxy]piperidine-1-carboxylate
CID 67072628
4-[1-(3-methylbutanoyl)piperidin-4-yl]oxy-1-(4-methylsulfonylphenyl)pyridin-2-one
CID 25204781
N-cyclopentyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxamide
CID 25205058
tert-butyl 4-[2-[4-(4-methylsulfonylphenyl)-2-oxopiperazin-1-yl]ethyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxopyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxopyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 57468354) is tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxopyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxopyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxopyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)n2)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxopyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is ZEBAPWOKCIXYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-21(2,3)30-20(26)23-12-9-16(10-13-23)29-18-11-14-24(19(25)22-18)15-5-7-17(8-6-15)31(4,27)28/h5-8,11,14,16H,9-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxopyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxopyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxopyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 57468354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).