tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate

C15H23N3O4S — CID 71634303

IUPACtert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate
SMILESCc1cc(C)nc(S(=O)(=O)C2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C15H23N3O4S/c1-10-8-11(2)17-13(16-10)23(20,21)12-6-7-18(9-12)14(19)22-15(3,4)5/h8,12H,6-7,9H2,1-5H3
InChIKeyZPABYUIYVPQBLA-UHFFFAOYSA-N
MW341.43 g/mol
LogP1.88
Rot. Bonds2

About tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate

tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate (PubChem CID 71634303) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate
PubChem CID71634303
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Nametert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate
SMILESCc1cc(C)nc(S(=O)(=O)C2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C15H23N3O4S/c1-10-8-11(2)17-13(16-10)23(20,21)12-6-7-18(9-12)14(19)22-15(3,4)5/h8,12H,6-7,9H2,1-5H3
InChIKeyZPABYUIYVPQBLA-UHFFFAOYSA-N
XLogP1.88
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97176770
tert-butyl (3R)-3-(3-methylpyrazin-2-yl)sulfonylpyrrolidine-1-carboxylate
CID 71634218
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 72660054
tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176279
tert-butyl (3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 146286115
tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97176108
tert-butyl (3S)-3-(methylsulfonimidoyl)pyrrolidine-1-carboxylate
CID 125499804
tert-butyl (3R)-3-(5-fluoropyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97171851
tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane
CID 157158385
tert-butyl (3S)-3-[[(S)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97176270
tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate
CID 71646723

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate (CID 71634303) is tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate is Cc1cc(C)nc(S(=O)(=O)C2CCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate?
The InChIKey is ZPABYUIYVPQBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-10-8-11(2)17-13(16-10)23(20,21)12-6-7-18(9-12)14(19)22-15(3,4)5/h8,12H,6-7,9H2,1-5H3.
What are the key properties of tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate?
tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate has a molecular weight of 341.43 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 71634303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).