3,3-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]piperazin-2-one

C17H30BN3O4 — CID 139021336

IUPAC3,3-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]piperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)N1CCC(B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C17H30BN3O4/c1-15(2)13(22)19-8-10-21(15)14(23)20-9-7-12(11-20)18-24-16(3,4)17(5,6)25-18/h12H,7-11H2,1-6H3,(H,19,22)
InChIKeyUXVWNCBNHPQJPL-UHFFFAOYSA-N
MW351.26 g/mol
LogP1.48
Rot. Bonds1

About 3,3-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]piperazin-2-one

3,3-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]piperazin-2-one (PubChem CID 139021336) has the molecular formula C17H30BN3O4 and a molecular weight of 351.26 g/mol. Its IUPAC name is 3,3-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]piperazin-2-one
PubChem CID139021336
Molecular FormulaC17H30BN3O4
Molecular Weight351.26 g/mol
Exact Mass351.23
IUPAC Name3,3-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]piperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)N1CCC(B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C17H30BN3O4/c1-15(2)13(22)19-8-10-21(15)14(23)20-9-7-12(11-20)18-24-16(3,4)17(5,6)25-18/h12H,7-11H2,1-6H3,(H,19,22)
InChIKeyUXVWNCBNHPQJPL-UHFFFAOYSA-N
XLogP1.48
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 51.48
H-Bond Donors ≤ 51
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 3,3-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]piperazin-2-one?
The IUPAC name of 3,3-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]piperazin-2-one (CID 139021336) is 3,3-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]piperazin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]piperazin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]piperazin-2-one is CC1(C)C(=O)NCCN1C(=O)N1CCC(B2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of 3,3-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]piperazin-2-one?
The InChIKey is UXVWNCBNHPQJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BN3O4/c1-15(2)13(22)19-8-10-21(15)14(23)20-9-7-12(11-20)18-24-16(3,4)17(5,6)25-18/h12H,7-11H2,1-6H3,(H,19,22).
What are the key properties of 3,3-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]piperazin-2-one?
3,3-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]piperazin-2-one has a molecular weight of 351.26 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]piperazin-2-one is sourced from PubChem (CID 139021336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).