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

C23H34BNO3 — CID 138984977

IUPAC(3Z,4R)-3-benzylidene-1-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one
SMILESCC(C)(C)N1C[C@](C)(CB2OC(C)(C)C(C)(C)O2)/C(=C/c2ccccc2)C1=O
InChIInChI=1S/C23H34BNO3/c1-20(2,3)25-16-23(8,15-24-27-21(4,5)22(6,7)28-24)18(19(25)26)14-17-12-10-9-11-13-17/h9-14H,15-16H2,1-8H3/b18-14+/t23-/m0/s1
InChIKeyQKOOCHLVDNNHBY-OTRAAIJSSA-N
MW383.34 g/mol
LogP4.81
Rot. Bonds3

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

(3Z,4R)-3-benzylidene-1-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one (PubChem CID 138984977) has the molecular formula C23H34BNO3 and a molecular weight of 383.34 g/mol. Its IUPAC name is (3Z,4R)-3-benzylidene-1-tert-butyl-4-methyl-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-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one
PubChem CID138984977
Molecular FormulaC23H34BNO3
Molecular Weight383.34 g/mol
Exact Mass383.26
IUPAC Name(3Z,4R)-3-benzylidene-1-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one
SMILESCC(C)(C)N1C[C@](C)(CB2OC(C)(C)C(C)(C)O2)/C(=C/c2ccccc2)C1=O
InChIInChI=1S/C23H34BNO3/c1-20(2,3)25-16-23(8,15-24-27-21(4,5)22(6,7)28-24)18(19(25)26)14-17-12-10-9-11-13-17/h9-14H,15-16H2,1-8H3/b18-14+/t23-/m0/s1
InChIKeyQKOOCHLVDNNHBY-OTRAAIJSSA-N
XLogP4.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 54.81
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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Related Compounds

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3-benzylidene-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 140655203
1,3-dimethyl-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 46739748
4,4,5,5-tetramethyl-2-[(3E,5E)-6-phenylhexa-3,5-dien-3-yl]-1,3,2-dioxaborolane
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CID 90473499
1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-one
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(3E)-4,4-dimethyl-3-[(4-phenylphenyl)methylidene]oxolan-2-one
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Frequently Asked Questions

What is the IUPAC name of (3Z,4R)-3-benzylidene-1-tert-butyl-4-methyl-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-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one (CID 138984977) is (3Z,4R)-3-benzylidene-1-tert-butyl-4-methyl-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-tert-butyl-4-methyl-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-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one is CC(C)(C)N1C[C@](C)(CB2OC(C)(C)C(C)(C)O2)/C(=C/c2ccccc2)C1=O.
What is the InChIKey of (3Z,4R)-3-benzylidene-1-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one?
The InChIKey is QKOOCHLVDNNHBY-OTRAAIJSSA-N. The full InChI is InChI=1S/C23H34BNO3/c1-20(2,3)25-16-23(8,15-24-27-21(4,5)22(6,7)28-24)18(19(25)26)14-17-12-10-9-11-13-17/h9-14H,15-16H2,1-8H3/b18-14+/t23-/m0/s1.
What are the key properties of (3Z,4R)-3-benzylidene-1-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one?
(3Z,4R)-3-benzylidene-1-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one has a molecular weight of 383.34 g/mol, XLogP of 4.81, 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-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 138984977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).