tert-butyl 3-[methyl-[1-(4-methylsulfanylpyrimidin-2-yl)piperidin-4-yl]carbamoyl]oxypyrrolidine-1-carboxylate

C21H33N5O4S — CID 122636074

IUPACtert-butyl 3-[methyl-[1-(4-methylsulfanylpyrimidin-2-yl)piperidin-4-yl]carbamoyl]oxypyrrolidine-1-carboxylate
SMILESCSc1ccnc(N2CCC(N(C)C(=O)OC3CCN(C(=O)OC(C)(C)C)C3)CC2)n1
InChIInChI=1S/C21H33N5O4S/c1-21(2,3)30-20(28)26-13-9-16(14-26)29-19(27)24(4)15-7-11-25(12-8-15)18-22-10-6-17(23-18)31-5/h6,10,15-16H,7-9,11-14H2,1-5H3
InChIKeyOOQQUJQXCBHHTH-UHFFFAOYSA-N
MW451.59 g/mol
LogP3.25
Rot. Bonds4

About tert-butyl 3-[methyl-[1-(4-methylsulfanylpyrimidin-2-yl)piperidin-4-yl]carbamoyl]oxypyrrolidine-1-carboxylate

tert-butyl 3-[methyl-[1-(4-methylsulfanylpyrimidin-2-yl)piperidin-4-yl]carbamoyl]oxypyrrolidine-1-carboxylate (PubChem CID 122636074) has the molecular formula C21H33N5O4S and a molecular weight of 451.59 g/mol. Its IUPAC name is tert-butyl 3-[methyl-[1-(4-methylsulfanylpyrimidin-2-yl)piperidin-4-yl]carbamoyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[methyl-[1-(4-methylsulfanylpyrimidin-2-yl)piperidin-4-yl]carbamoyl]oxypyrrolidine-1-carboxylate
PubChem CID122636074
Molecular FormulaC21H33N5O4S
Molecular Weight451.59 g/mol
Exact Mass451.23
IUPAC Nametert-butyl 3-[methyl-[1-(4-methylsulfanylpyrimidin-2-yl)piperidin-4-yl]carbamoyl]oxypyrrolidine-1-carboxylate
SMILESCSc1ccnc(N2CCC(N(C)C(=O)OC3CCN(C(=O)OC(C)(C)C)C3)CC2)n1
InChIInChI=1S/C21H33N5O4S/c1-21(2,3)30-20(28)26-13-9-16(14-26)29-19(27)24(4)15-7-11-25(12-8-15)18-22-10-6-17(23-18)31-5/h6,10,15-16H,7-9,11-14H2,1-5H3
InChIKeyOOQQUJQXCBHHTH-UHFFFAOYSA-N
XLogP3.25
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24958508
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 54412110
[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]carbamic acid
CID 122651730
tert-butyl N-methyl-N-[1-(2-methylsulfonylpyrimidin-4-yl)piperidin-4-yl]carbamate
CID 66798728
tert-butyl 4-[methoxycarbonyl(methyl)amino]piperidine-1-carboxylate
CID 18187514
tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301702
tert-butyl N-methyl-N-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 71648616
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid
CID 154710918
tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667
tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
[1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl] N-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-N-methylcarbamate
CID 118191259
methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid
CID 77225686

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[methyl-[1-(4-methylsulfanylpyrimidin-2-yl)piperidin-4-yl]carbamoyl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[methyl-[1-(4-methylsulfanylpyrimidin-2-yl)piperidin-4-yl]carbamoyl]oxypyrrolidine-1-carboxylate (CID 122636074) is tert-butyl 3-[methyl-[1-(4-methylsulfanylpyrimidin-2-yl)piperidin-4-yl]carbamoyl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[methyl-[1-(4-methylsulfanylpyrimidin-2-yl)piperidin-4-yl]carbamoyl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[methyl-[1-(4-methylsulfanylpyrimidin-2-yl)piperidin-4-yl]carbamoyl]oxypyrrolidine-1-carboxylate is CSc1ccnc(N2CCC(N(C)C(=O)OC3CCN(C(=O)OC(C)(C)C)C3)CC2)n1.
What is the InChIKey of tert-butyl 3-[methyl-[1-(4-methylsulfanylpyrimidin-2-yl)piperidin-4-yl]carbamoyl]oxypyrrolidine-1-carboxylate?
The InChIKey is OOQQUJQXCBHHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O4S/c1-21(2,3)30-20(28)26-13-9-16(14-26)29-19(27)24(4)15-7-11-25(12-8-15)18-22-10-6-17(23-18)31-5/h6,10,15-16H,7-9,11-14H2,1-5H3.
What are the key properties of tert-butyl 3-[methyl-[1-(4-methylsulfanylpyrimidin-2-yl)piperidin-4-yl]carbamoyl]oxypyrrolidine-1-carboxylate?
tert-butyl 3-[methyl-[1-(4-methylsulfanylpyrimidin-2-yl)piperidin-4-yl]carbamoyl]oxypyrrolidine-1-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[methyl-[1-(4-methylsulfanylpyrimidin-2-yl)piperidin-4-yl]carbamoyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 122636074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).