tert-butyl 4-[4-(methylsulfonyloxymethyl)pyrimidin-2-yl]piperidine-1-carboxylate

C16H25N3O5S — CID 58533472

IUPACtert-butyl 4-[4-(methylsulfonyloxymethyl)pyrimidin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nccc(COS(C)(=O)=O)n2)CC1
InChIInChI=1S/C16H25N3O5S/c1-16(2,3)24-15(20)19-9-6-12(7-10-19)14-17-8-5-13(18-14)11-23-25(4,21)22/h5,8,12H,6-7,9-11H2,1-4H3
InChIKeyRJPUPNKOXASBDV-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.07
Rot. Bonds4

About tert-butyl 4-[4-(methylsulfonyloxymethyl)pyrimidin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(methylsulfonyloxymethyl)pyrimidin-2-yl]piperidine-1-carboxylate (PubChem CID 58533472) has the molecular formula C16H25N3O5S and a molecular weight of 371.46 g/mol. Its IUPAC name is tert-butyl 4-[4-(methylsulfonyloxymethyl)pyrimidin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(methylsulfonyloxymethyl)pyrimidin-2-yl]piperidine-1-carboxylate
PubChem CID58533472
Molecular FormulaC16H25N3O5S
Molecular Weight371.46 g/mol
Exact Mass371.15
IUPAC Nametert-butyl 4-[4-(methylsulfonyloxymethyl)pyrimidin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nccc(COS(C)(=O)=O)n2)CC1
InChIInChI=1S/C16H25N3O5S/c1-16(2,3)24-15(20)19-9-6-12(7-10-19)14-17-8-5-13(18-14)11-23-25(4,21)22/h5,8,12H,6-7,9-11H2,1-4H3
InChIKeyRJPUPNKOXASBDV-UHFFFAOYSA-N
XLogP2.07
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(methylsulfonyloxymethyl)pyrimidin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(methylsulfonyloxymethyl)pyrimidin-2-yl]piperidine-1-carboxylate (CID 58533472) is tert-butyl 4-[4-(methylsulfonyloxymethyl)pyrimidin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(methylsulfonyloxymethyl)pyrimidin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(methylsulfonyloxymethyl)pyrimidin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nccc(COS(C)(=O)=O)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-(methylsulfonyloxymethyl)pyrimidin-2-yl]piperidine-1-carboxylate?
The InChIKey is RJPUPNKOXASBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5S/c1-16(2,3)24-15(20)19-9-6-12(7-10-19)14-17-8-5-13(18-14)11-23-25(4,21)22/h5,8,12H,6-7,9-11H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(methylsulfonyloxymethyl)pyrimidin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(methylsulfonyloxymethyl)pyrimidin-2-yl]piperidine-1-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(methylsulfonyloxymethyl)pyrimidin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58533472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).