(3Z,4R)-3-benzylidene-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one

C20H28BNO3 — CID 138984976

IUPAC(3Z,4R)-3-benzylidene-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one
SMILESCN1C[C@](C)(CB2OC(C)(C)C(C)(C)O2)/C(=C/c2ccccc2)C1=O
InChIInChI=1S/C20H28BNO3/c1-18(2)19(3,4)25-21(24-18)13-20(5)14-22(6)17(23)16(20)12-15-10-8-7-9-11-15/h7-12H,13-14H2,1-6H3/b16-12+/t20-/m0/s1
InChIKeyJLNUNYUIHYFTRG-GRFAERAESA-N
MW341.26 g/mol
LogP3.64
Rot. Bonds3

About (3Z,4R)-3-benzylidene-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one

(3Z,4R)-3-benzylidene-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one (PubChem CID 138984976) has the molecular formula C20H28BNO3 and a molecular weight of 341.26 g/mol. Its IUPAC name is (3Z,4R)-3-benzylidene-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3Z,4R)-3-benzylidene-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one
PubChem CID138984976
Molecular FormulaC20H28BNO3
Molecular Weight341.26 g/mol
Exact Mass341.22
IUPAC Name(3Z,4R)-3-benzylidene-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one
SMILESCN1C[C@](C)(CB2OC(C)(C)C(C)(C)O2)/C(=C/c2ccccc2)C1=O
InChIInChI=1S/C20H28BNO3/c1-18(2)19(3,4)25-21(24-18)13-20(5)14-22(6)17(23)16(20)12-15-10-8-7-9-11-15/h7-12H,13-14H2,1-6H3/b16-12+/t20-/m0/s1
InChIKeyJLNUNYUIHYFTRG-GRFAERAESA-N
XLogP3.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,4R)-3-benzylidene-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one?
The IUPAC name of (3Z,4R)-3-benzylidene-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one (CID 138984976) is (3Z,4R)-3-benzylidene-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (3Z,4R)-3-benzylidene-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for (3Z,4R)-3-benzylidene-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one is CN1C[C@](C)(CB2OC(C)(C)C(C)(C)O2)/C(=C/c2ccccc2)C1=O.
What is the InChIKey of (3Z,4R)-3-benzylidene-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one?
The InChIKey is JLNUNYUIHYFTRG-GRFAERAESA-N. The full InChI is InChI=1S/C20H28BNO3/c1-18(2)19(3,4)25-21(24-18)13-20(5)14-22(6)17(23)16(20)12-15-10-8-7-9-11-15/h7-12H,13-14H2,1-6H3/b16-12+/t20-/m0/s1.
What are the key properties of (3Z,4R)-3-benzylidene-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one?
(3Z,4R)-3-benzylidene-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one has a molecular weight of 341.26 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4R)-3-benzylidene-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 138984976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).