[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]boronic acid

C9H12BN3O3S — CID 168672344

IUPAC[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]boronic acid
SMILESO=C1CC(CS)CN1c1ncc(B(O)O)cn1
InChIInChI=1S/C9H12BN3O3S/c14-8-1-6(5-17)4-13(8)9-11-2-7(3-12-9)10(15)16/h2-3,6,15-17H,1,4-5H2
InChIKeyOAIYERVHTFIHBQ-UHFFFAOYSA-N
MW253.09 g/mol
LogP-1.56
Rot. Bonds3

About [2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]boronic acid

[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]boronic acid (PubChem CID 168672344) has the molecular formula C9H12BN3O3S and a molecular weight of 253.09 g/mol. Its IUPAC name is [2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]boronic acid
PubChem CID168672344
Molecular FormulaC9H12BN3O3S
Molecular Weight253.09 g/mol
Exact Mass253.07
IUPAC Name[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]boronic acid
SMILESO=C1CC(CS)CN1c1ncc(B(O)O)cn1
InChIInChI=1S/C9H12BN3O3S/c14-8-1-6(5-17)4-13(8)9-11-2-7(3-12-9)10(15)16/h2-3,6,15-17H,1,4-5H2
InChIKeyOAIYERVHTFIHBQ-UHFFFAOYSA-N
XLogP-1.56
TPSA86.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 5-1.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidin-5-yl]boronic acid
CID 168710746
4-amino-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 168671812
1-(4-aminopyrimidin-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672251
6-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168671622
1-(1H-pyrazol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671956
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671952
1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672252
5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-4-carboxylic acid
CID 168671826
1-(4-amino-3-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671788
[6-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]-3-pyridinyl]boronic acid
CID 168683338
1-(3-fluoro-4-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671786

Frequently Asked Questions

What is the IUPAC name of [2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]boronic acid (CID 168672344) is [2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]boronic acid is O=C1CC(CS)CN1c1ncc(B(O)O)cn1.
What is the InChIKey of [2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]boronic acid?
The InChIKey is OAIYERVHTFIHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BN3O3S/c14-8-1-6(5-17)4-13(8)9-11-2-7(3-12-9)10(15)16/h2-3,6,15-17H,1,4-5H2.
What are the key properties of [2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]boronic acid?
[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]boronic acid has a molecular weight of 253.09 g/mol, XLogP of -1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 168672344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).