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

C23H38BN3O4S — CID 71631605

IUPACtert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CCCSc1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C23H38BN3O4S/c1-21(2,3)29-20(28)27-13-9-8-11-18(27)12-10-14-32-19-25-15-17(16-26-19)24-30-22(4,5)23(6,7)31-24/h15-16,18H,8-14H2,1-7H3
InChIKeyPTYINEFUJXHZSE-UHFFFAOYSA-N
MW463.45 g/mol
LogP4.44
Rot. Bonds6

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

tert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidine-1-carboxylate (PubChem CID 71631605) has the molecular formula C23H38BN3O4S and a molecular weight of 463.45 g/mol. Its IUPAC name is tert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidine-1-carboxylate
PubChem CID71631605
Molecular FormulaC23H38BN3O4S
Molecular Weight463.45 g/mol
Exact Mass463.27
IUPAC Nametert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CCCSc1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C23H38BN3O4S/c1-21(2,3)29-20(28)27-13-9-8-11-18(27)12-10-14-32-19-25-15-17(16-26-19)24-30-22(4,5)23(6,7)31-24/h15-16,18H,8-14H2,1-7H3
InChIKeyPTYINEFUJXHZSE-UHFFFAOYSA-N
XLogP4.44
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidine-1-carboxylate
CID 99884443
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]butan-2-yl]carbamate
CID 99884714
tert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidine-1-carboxylate
CID 71631604
1-[(2S)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]ethanone
CID 99884352
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]butan-2-yl]carbamate
CID 99884726
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
(2S)-2,3-dihydroxy-1-[(2R)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]propan-1-one
CID 99867793
tert-butyl 2-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 71631304
tert-butyl N-[(2R)-1-oxo-1-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]propan-2-yl]carbamate
CID 99867174
tert-butyl N-[(2R)-1-oxo-1-[(2S)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate
CID 99867302
tert-butyl N-[1-oxo-1-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate
CID 71633562
1-[(2S)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]ethanone
CID 99884339

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidine-1-carboxylate (CID 71631605) is tert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CCCSc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of tert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidine-1-carboxylate?
The InChIKey is PTYINEFUJXHZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38BN3O4S/c1-21(2,3)29-20(28)27-13-9-8-11-18(27)12-10-14-32-19-25-15-17(16-26-19)24-30-22(4,5)23(6,7)31-24/h15-16,18H,8-14H2,1-7H3.
What are the key properties of tert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidine-1-carboxylate?
tert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidine-1-carboxylate has a molecular weight of 463.45 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidine-1-carboxylate is sourced from PubChem (CID 71631605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).