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

C18H28BN3O7S — CID 99867496

IUPAC(2R)-2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]propan-1-one
SMILESCC1(C)OB(c2cnc(S(=O)(=O)C3CCN(C(=O)[C@H](O)CO)CC3)nc2)OC1(C)C
InChIInChI=1S/C18H28BN3O7S/c1-17(2)18(3,4)29-19(28-17)12-9-20-16(21-10-12)30(26,27)13-5-7-22(8-6-13)15(25)14(24)11-23/h9-10,13-14,23-24H,5-8,11H2,1-4H3/t14-/m1/s1
InChIKeyLGDJQRBFRMSYHE-CQSZACIVSA-N
MW441.32 g/mol
LogP-1.11
Rot. Bonds5

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

(2R)-2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]propan-1-one (PubChem CID 99867496) has the molecular formula C18H28BN3O7S and a molecular weight of 441.32 g/mol. Its IUPAC name is (2R)-2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]propan-1-one
PubChem CID99867496
Molecular FormulaC18H28BN3O7S
Molecular Weight441.32 g/mol
Exact Mass441.17
IUPAC Name(2R)-2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]propan-1-one
SMILESCC1(C)OB(c2cnc(S(=O)(=O)C3CCN(C(=O)[C@H](O)CO)CC3)nc2)OC1(C)C
InChIInChI=1S/C18H28BN3O7S/c1-17(2)18(3,4)29-19(28-17)12-9-20-16(21-10-12)30(26,27)13-5-7-22(8-6-13)15(25)14(24)11-23/h9-10,13-14,23-24H,5-8,11H2,1-4H3/t14-/m1/s1
InChIKeyLGDJQRBFRMSYHE-CQSZACIVSA-N
XLogP-1.11
TPSA139.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 (2R)-2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]propan-1-one (CID 99867496) is (2R)-2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]propan-1-one is CC1(C)OB(c2cnc(S(=O)(=O)C3CCN(C(=O)[C@H](O)CO)CC3)nc2)OC1(C)C.
What is the InChIKey of (2R)-2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]propan-1-one?
The InChIKey is LGDJQRBFRMSYHE-CQSZACIVSA-N. The full InChI is InChI=1S/C18H28BN3O7S/c1-17(2)18(3,4)29-19(28-17)12-9-20-16(21-10-12)30(26,27)13-5-7-22(8-6-13)15(25)14(24)11-23/h9-10,13-14,23-24H,5-8,11H2,1-4H3/t14-/m1/s1.
What are the key properties of (2R)-2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]propan-1-one?
(2R)-2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]propan-1-one has a molecular weight of 441.32 g/mol, XLogP of -1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 99867496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).