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

C17H26BN3O6 — CID 99867644

IUPAC(2R)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCC1(C)OB(c2cnc(O[C@@H]3CCN(C(=O)[C@H](O)CO)C3)nc2)OC1(C)C
InChIInChI=1S/C17H26BN3O6/c1-16(2)17(3,4)27-18(26-16)11-7-19-15(20-8-11)25-12-5-6-21(9-12)14(24)13(23)10-22/h7-8,12-13,22-23H,5-6,9-10H2,1-4H3/t12-,13-/m1/s1
InChIKeyAZLRLMJZDGDRGH-CHWSQXEVSA-N
MW379.22 g/mol
LogP-0.89
Rot. Bonds5

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

(2R)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propan-1-one (PubChem CID 99867644) has the molecular formula C17H26BN3O6 and a molecular weight of 379.22 g/mol. Its IUPAC name is (2R)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propan-1-one
PubChem CID99867644
Molecular FormulaC17H26BN3O6
Molecular Weight379.22 g/mol
Exact Mass379.19
IUPAC Name(2R)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCC1(C)OB(c2cnc(O[C@@H]3CCN(C(=O)[C@H](O)CO)C3)nc2)OC1(C)C
InChIInChI=1S/C17H26BN3O6/c1-16(2)17(3,4)27-18(26-16)11-7-19-15(20-8-11)25-12-5-6-21(9-12)14(24)13(23)10-22/h7-8,12-13,22-23H,5-6,9-10H2,1-4H3/t12-,13-/m1/s1
InChIKeyAZLRLMJZDGDRGH-CHWSQXEVSA-N
XLogP-0.89
TPSA114.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propan-1-one
CID 71634039
2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one
CID 71634057
(2R)-2,3-dihydroxy-1-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-1-one
CID 99867688
(2S)-2,3-dihydroxy-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidin-1-yl]propan-1-one
CID 99867715
tert-butyl (3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypyrrolidine-1-carboxylate
CID 71629514
(2S)-2,3-dihydroxy-1-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 99867381
(2S)-2,3-dihydroxy-1-[(3R)-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-1-one
CID 99867729
(2S)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]propan-1-one
CID 99867485
(2S)-1-[(3R)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2,3-dihydroxypropan-1-one
CID 99867385
(2R)-2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]propan-1-one
CID 99867746
(2R)-2,3-dihydroxy-1-[(3R)-3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one
CID 99867631
(2S)-2,3-dihydroxy-1-[(3S)-3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one
CID 99867632

Frequently Asked Questions

What is the IUPAC name of (2R)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propan-1-one (CID 99867644) is (2R)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propan-1-one is CC1(C)OB(c2cnc(O[C@@H]3CCN(C(=O)[C@H](O)CO)C3)nc2)OC1(C)C.
What is the InChIKey of (2R)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propan-1-one?
The InChIKey is AZLRLMJZDGDRGH-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H26BN3O6/c1-16(2)17(3,4)27-18(26-16)11-7-19-15(20-8-11)25-12-5-6-21(9-12)14(24)13(23)10-22/h7-8,12-13,22-23H,5-6,9-10H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of (2R)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propan-1-one?
(2R)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propan-1-one has a molecular weight of 379.22 g/mol, XLogP of -0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 99867644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).