2-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanol

C17H28BN3O5S — CID 71633926

IUPAC2-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanol
SMILESCC1(C)OB(c2cnc(S(=O)(=O)[C@@H]3CCCN(CCO)C3)nc2)OC1(C)C
InChIInChI=1S/C17H28BN3O5S/c1-16(2)17(3,4)26-18(25-16)13-10-19-15(20-11-13)27(23,24)14-6-5-7-21(12-14)8-9-22/h10-11,14,22H,5-9,12H2,1-4H3/t14-/m1/s1
InChIKeyKDVQIPPMZUCMJV-CQSZACIVSA-N
MW397.31 g/mol
LogP0.01
Rot. Bonds5

About 2-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanol

2-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanol (PubChem CID 71633926) has the molecular formula C17H28BN3O5S and a molecular weight of 397.31 g/mol. Its IUPAC name is 2-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanol
PubChem CID71633926
Molecular FormulaC17H28BN3O5S
Molecular Weight397.31 g/mol
Exact Mass397.18
IUPAC Name2-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanol
SMILESCC1(C)OB(c2cnc(S(=O)(=O)[C@@H]3CCCN(CCO)C3)nc2)OC1(C)C
InChIInChI=1S/C17H28BN3O5S/c1-16(2)17(3,4)26-18(25-16)13-10-19-15(20-11-13)27(23,24)14-6-5-7-21(12-14)8-9-22/h10-11,14,22H,5-9,12H2,1-4H3/t14-/m1/s1
InChIKeyKDVQIPPMZUCMJV-CQSZACIVSA-N
XLogP0.01
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 50.01
H-Bond Donors ≤ 51
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 2-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanol?
The IUPAC name of 2-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanol (CID 71633926) is 2-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanol.
What is the SMILES notation for 2-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanol?
The canonical SMILES for 2-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanol is CC1(C)OB(c2cnc(S(=O)(=O)[C@@H]3CCCN(CCO)C3)nc2)OC1(C)C.
What is the InChIKey of 2-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanol?
The InChIKey is KDVQIPPMZUCMJV-CQSZACIVSA-N. The full InChI is InChI=1S/C17H28BN3O5S/c1-16(2)17(3,4)26-18(25-16)13-10-19-15(20-11-13)27(23,24)14-6-5-7-21(12-14)8-9-22/h10-11,14,22H,5-9,12H2,1-4H3/t14-/m1/s1.
What are the key properties of 2-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanol?
2-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanol has a molecular weight of 397.31 g/mol, XLogP of 0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]ethanol is sourced from PubChem (CID 71633926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).