tert-butyl (2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidine-1-carboxylate

C21H34BN3O6S — CID 99884461

IUPACtert-butyl (2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1CS(=O)(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C21H34BN3O6S/c1-19(2,3)29-18(26)25-11-9-8-10-16(25)14-32(27,28)17-23-12-15(13-24-17)22-30-20(4,5)21(6,7)31-22/h12-13,16H,8-11,14H2,1-7H3/t16-/m0/s1
InChIKeyPEROGJPZAFKMDZ-INIZCTEOSA-N
MW467.40 g/mol
LogP2.34
Rot. Bonds4

About tert-butyl (2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidine-1-carboxylate (PubChem CID 99884461) has the molecular formula C21H34BN3O6S and a molecular weight of 467.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidine-1-carboxylate
PubChem CID99884461
Molecular FormulaC21H34BN3O6S
Molecular Weight467.40 g/mol
Exact Mass467.23
IUPAC Nametert-butyl (2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1CS(=O)(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C21H34BN3O6S/c1-19(2,3)29-18(26)25-11-9-8-10-16(25)14-32(27,28)17-23-12-15(13-24-17)22-30-20(4,5)21(6,7)31-22/h12-13,16H,8-11,14H2,1-7H3/t16-/m0/s1
InChIKeyPEROGJPZAFKMDZ-INIZCTEOSA-N
XLogP2.34
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidine-1-carboxylate (CID 99884461) is tert-butyl (2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1CS(=O)(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of tert-butyl (2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidine-1-carboxylate?
The InChIKey is PEROGJPZAFKMDZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H34BN3O6S/c1-19(2,3)29-18(26)25-11-9-8-10-16(25)14-32(27,28)17-23-12-15(13-24-17)22-30-20(4,5)21(6,7)31-22/h12-13,16H,8-11,14H2,1-7H3/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidine-1-carboxylate has a molecular weight of 467.40 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 99884461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).