2-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethyl]benzamide

C19H27BN2O4 — CID 139021312

IUPAC2-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethyl]benzamide
SMILESCC1(C)OB(C2CCN(C(=O)Cc3ccccc3C(N)=O)C2)OC1(C)C
InChIInChI=1S/C19H27BN2O4/c1-18(2)19(3,4)26-20(25-18)14-9-10-22(12-14)16(23)11-13-7-5-6-8-15(13)17(21)24/h5-8,14H,9-12H2,1-4H3,(H2,21,24)
InChIKeyWTFSKIUBRCJNOM-UHFFFAOYSA-N
MW358.25 g/mol
LogP2.02
Rot. Bonds4

About 2-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethyl]benzamide

2-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethyl]benzamide (PubChem CID 139021312) has the molecular formula C19H27BN2O4 and a molecular weight of 358.25 g/mol. Its IUPAC name is 2-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethyl]benzamide
PubChem CID139021312
Molecular FormulaC19H27BN2O4
Molecular Weight358.25 g/mol
Exact Mass358.21
IUPAC Name2-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethyl]benzamide
SMILESCC1(C)OB(C2CCN(C(=O)Cc3ccccc3C(N)=O)C2)OC1(C)C
InChIInChI=1S/C19H27BN2O4/c1-18(2)19(3,4)26-20(25-18)14-9-10-22(12-14)16(23)11-13-7-5-6-8-15(13)17(21)24/h5-8,14H,9-12H2,1-4H3,(H2,21,24)
InChIKeyWTFSKIUBRCJNOM-UHFFFAOYSA-N
XLogP2.02
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 52.02
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 2-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethyl]benzamide?
The IUPAC name of 2-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethyl]benzamide (CID 139021312) is 2-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 2-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethyl]benzamide?
The canonical SMILES for 2-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethyl]benzamide is CC1(C)OB(C2CCN(C(=O)Cc3ccccc3C(N)=O)C2)OC1(C)C.
What is the InChIKey of 2-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethyl]benzamide?
The InChIKey is WTFSKIUBRCJNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BN2O4/c1-18(2)19(3,4)26-20(25-18)14-9-10-22(12-14)16(23)11-13-7-5-6-8-15(13)17(21)24/h5-8,14H,9-12H2,1-4H3,(H2,21,24).
What are the key properties of 2-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethyl]benzamide?
2-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethyl]benzamide has a molecular weight of 358.25 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 139021312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).