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

C21H27BF3NO3 — CID 138984983

IUPAC(3Z,4R)-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methylidene]pyrrolidin-2-one
SMILESCN1C[C@](C)(CB2OC(C)(C)C(C)(C)O2)/C(=C/c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C21H27BF3NO3/c1-18(2)19(3,4)29-22(28-18)12-20(5)13-26(6)17(27)16(20)11-14-7-9-15(10-8-14)21(23,24)25/h7-11H,12-13H2,1-6H3/b16-11+/t20-/m0/s1
InChIKeyVQKZBNCKHMOCDQ-PRDNPTHXSA-N
MW409.26 g/mol
LogP4.66
Rot. Bonds3

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

(3Z,4R)-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methylidene]pyrrolidin-2-one (PubChem CID 138984983) has the molecular formula C21H27BF3NO3 and a molecular weight of 409.26 g/mol. Its IUPAC name is (3Z,4R)-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methylidene]pyrrolidin-2-one.

Molecular Properties

Compound Name(3Z,4R)-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methylidene]pyrrolidin-2-one
PubChem CID138984983
Molecular FormulaC21H27BF3NO3
Molecular Weight409.26 g/mol
Exact Mass409.20
IUPAC Name(3Z,4R)-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methylidene]pyrrolidin-2-one
SMILESCN1C[C@](C)(CB2OC(C)(C)C(C)(C)O2)/C(=C/c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C21H27BF3NO3/c1-18(2)19(3,4)29-22(28-18)12-20(5)13-26(6)17(27)16(20)11-14-7-9-15(10-8-14)21(23,24)25/h7-11H,12-13H2,1-6H3/b16-11+/t20-/m0/s1
InChIKeyVQKZBNCKHMOCDQ-PRDNPTHXSA-N
XLogP4.66
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 54.66
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

1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidin-2-one
CID 11673595
(Z)-N,N-diethyl-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide
CID 138976353
(3Z,4S)-3-benzylidene-1-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 138984981
(3,3-Difluoropyrrolidin-1-yl)(2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanone
CID 123761375
(3,3-Difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;ethane
CID 144796589
(E)-1-(3,3-difluoropyrrolidin-1-yl)-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one
CID 152317529
3-(Difluoromethyl)-1-methyl-3-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]pyrrolidin-2-one
CID 155729177
1-[(3R)-3-methyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171092870
1-[(3S)-3-methyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171092873
1-[(3R)-3-[(E)-2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171092969
1-[(4S)-3,3-dimethyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 171093046
(3,3-Difluoropyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 174024776

Frequently Asked Questions

What is the IUPAC name of (3Z,4R)-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methylidene]pyrrolidin-2-one?
The IUPAC name of (3Z,4R)-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methylidene]pyrrolidin-2-one (CID 138984983) is (3Z,4R)-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methylidene]pyrrolidin-2-one.
What is the SMILES notation for (3Z,4R)-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methylidene]pyrrolidin-2-one?
The canonical SMILES for (3Z,4R)-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methylidene]pyrrolidin-2-one is CN1C[C@](C)(CB2OC(C)(C)C(C)(C)O2)/C(=C/c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of (3Z,4R)-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methylidene]pyrrolidin-2-one?
The InChIKey is VQKZBNCKHMOCDQ-PRDNPTHXSA-N. The full InChI is InChI=1S/C21H27BF3NO3/c1-18(2)19(3,4)29-22(28-18)12-20(5)13-26(6)17(27)16(20)11-14-7-9-15(10-8-14)21(23,24)25/h7-11H,12-13H2,1-6H3/b16-11+/t20-/m0/s1.
What are the key properties of (3Z,4R)-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methylidene]pyrrolidin-2-one?
(3Z,4R)-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methylidene]pyrrolidin-2-one has a molecular weight of 409.26 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4R)-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methylidene]pyrrolidin-2-one is sourced from PubChem (CID 138984983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).