1-O-tert-butyl 4-O-methyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1,4-dicarboxylate

C17H25N3O4S — CID 175375186

IUPAC1-O-tert-butyl 4-O-methyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(c2ccnc(SC)n2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H25N3O4S/c1-16(2,3)24-15(22)20-10-7-17(8-11-20,13(21)23-4)12-6-9-18-14(19-12)25-5/h6,9H,7-8,10-11H2,1-5H3
InChIKeyBGERTKHQYHFQGA-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.64
Rot. Bonds3

About 1-O-tert-butyl 4-O-methyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1,4-dicarboxylate (PubChem CID 175375186) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1,4-dicarboxylate
PubChem CID175375186
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name1-O-tert-butyl 4-O-methyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(c2ccnc(SC)n2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H25N3O4S/c1-16(2,3)24-15(22)20-10-7-17(8-11-20,13(21)23-4)12-6-9-18-14(19-12)25-5/h6,9H,7-8,10-11H2,1-5H3
InChIKeyBGERTKHQYHFQGA-UHFFFAOYSA-N
XLogP2.64
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-O-tert-butyl 4-O-methyl 4-(5-methyl-1,2-oxazol-3-yl)piperidine-1,4-dicarboxylate
CID 172630737
tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24958508
tert-butyl 4-acetyl-4-pyridin-2-ylpiperidine-1-carboxylate
CID 67465657
tert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate
CID 21036756
1-O-tert-butyl 4-O-methyl 4-quinazolin-4-ylpiperidine-1,4-dicarboxylate
CID 58770778
1-O-tert-butyl 4-O-methyl 4-[6-(2-ethoxy-3-pyridinyl)pyridazin-3-yl]piperidine-1,4-dicarboxylate
CID 156502333
1-O-tert-butyl 4-O-methyl 4-(7-fluoroquinazolin-4-yl)piperidine-1,4-dicarboxylate
CID 59551761
tert-butyl 2-(2-methylsulfanylpyrimidin-4-yl)-4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-1'-carboxylate
CID 163250225
1-O-tert-butyl 4-O-ethyl 4-(6-bromo-2-pyridinyl)piperidine-1,4-dicarboxylate
CID 89285207
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 130315680
[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]carbamic acid
CID 122651730

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1,4-dicarboxylate (CID 175375186) is 1-O-tert-butyl 4-O-methyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1,4-dicarboxylate is COC(=O)C1(c2ccnc(SC)n2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1,4-dicarboxylate?
The InChIKey is BGERTKHQYHFQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-16(2,3)24-15(22)20-10-7-17(8-11-20,13(21)23-4)12-6-9-18-14(19-12)25-5/h6,9H,7-8,10-11H2,1-5H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1,4-dicarboxylate has a molecular weight of 367.47 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 4-(2-methylsulfanylpyrimidin-4-yl)piperidine-1,4-dicarboxylate is sourced from PubChem (CID 175375186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).