[4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-methylborinic acid

C13H25BF2N2O2 — CID 140765993

IUPAC[4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(N2CC(F)(F)C[C@@H]2C(C)(C)O)CC1
InChIInChI=1S/C13H25BF2N2O2/c1-12(2,19)11-8-13(15,16)9-18(11)10-4-6-17(7-5-10)14(3)20/h10-11,19-20H,4-9H2,1-3H3/t11-/m1/s1
InChIKeyOYDXXJYQYWGJPE-LLVKDONJSA-N
MW290.16 g/mol
LogP1.04
Rot. Bonds3

About [4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-methylborinic acid

[4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-methylborinic acid (PubChem CID 140765993) has the molecular formula C13H25BF2N2O2 and a molecular weight of 290.16 g/mol. Its IUPAC name is [4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-methylborinic acid
PubChem CID140765993
Molecular FormulaC13H25BF2N2O2
Molecular Weight290.16 g/mol
Exact Mass290.20
IUPAC Name[4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(N2CC(F)(F)C[C@@H]2C(C)(C)O)CC1
InChIInChI=1S/C13H25BF2N2O2/c1-12(2,19)11-8-13(15,16)9-18(11)10-4-6-17(7-5-10)14(3)20/h10-11,19-20H,4-9H2,1-3H3/t11-/m1/s1
InChIKeyOYDXXJYQYWGJPE-LLVKDONJSA-N
XLogP1.04
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-methylborinic acid (CID 140765993) is [4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(N2CC(F)(F)C[C@@H]2C(C)(C)O)CC1.
What is the InChIKey of [4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-methylborinic acid?
The InChIKey is OYDXXJYQYWGJPE-LLVKDONJSA-N. The full InChI is InChI=1S/C13H25BF2N2O2/c1-12(2,19)11-8-13(15,16)9-18(11)10-4-6-17(7-5-10)14(3)20/h10-11,19-20H,4-9H2,1-3H3/t11-/m1/s1.
What are the key properties of [4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-methylborinic acid?
[4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-methylborinic acid has a molecular weight of 290.16 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-4,4-difluoro-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 140765993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).