(4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one

C21H27BN2O4 — CID 71238419

IUPAC(4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(B2OC(C)(C)C(C)(C)O2)cc2ncccc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C21H27BN2O4/c1-13(14-9-19(25)24-12-14)26-18-11-15(10-17-16(18)7-6-8-23-17)22-27-20(2,3)21(4,5)28-22/h6-8,10-11,13-14H,9,12H2,1-5H3,(H,24,25)/t13-,14-/m1/s1
InChIKeyPLKJAMISFHGIIQ-ZIAGYGMSSA-N
MW382.27 g/mol
LogP2.44
Rot. Bonds4

About (4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 71238419) has the molecular formula C21H27BN2O4 and a molecular weight of 382.27 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
PubChem CID71238419
Molecular FormulaC21H27BN2O4
Molecular Weight382.27 g/mol
Exact Mass382.21
IUPAC Name(4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(B2OC(C)(C)C(C)(C)O2)cc2ncccc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C21H27BN2O4/c1-13(14-9-19(25)24-12-14)26-18-11-15(10-17-16(18)7-6-8-23-17)22-27-20(2,3)21(4,5)28-22/h6-8,10-11,13-14H,9,12H2,1-5H3,(H,24,25)/t13-,14-/m1/s1
InChIKeyPLKJAMISFHGIIQ-ZIAGYGMSSA-N
XLogP2.44
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one (CID 71238419) is (4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one is C[C@@H](Oc1cc(B2OC(C)(C)C(C)(C)O2)cc2ncccc12)[C@H]1CNC(=O)C1.
What is the InChIKey of (4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is PLKJAMISFHGIIQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H27BN2O4/c1-13(14-9-19(25)24-12-14)26-18-11-15(10-17-16(18)7-6-8-23-17)22-27-20(2,3)21(4,5)28-22/h6-8,10-11,13-14H,9,12H2,1-5H3,(H,24,25)/t13-,14-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 382.27 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 71238419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).