N-[(2R)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-2,2-dimethylpropanamide

C21H33BFNO3 — CID 166448080

IUPACN-[(2R)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCC(CCc1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H33BFNO3/c1-19(2,3)18(25)24-14-16(11-8-15-9-12-17(23)13-10-15)22-26-20(4,5)21(6,7)27-22/h9-10,12-13,16H,8,11,14H2,1-7H3,(H,24,25)
InChIKeyBFKWURDNPKLDSV-UHFFFAOYSA-N
MW377.31 g/mol
LogP4.38
Rot. Bonds6

About N-[(2R)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-2,2-dimethylpropanamide

N-[(2R)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-2,2-dimethylpropanamide (PubChem CID 166448080) has the molecular formula C21H33BFNO3 and a molecular weight of 377.31 g/mol. Its IUPAC name is N-[(2R)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(2R)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-2,2-dimethylpropanamide
PubChem CID166448080
Molecular FormulaC21H33BFNO3
Molecular Weight377.31 g/mol
Exact Mass377.25
IUPAC NameN-[(2R)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCC(CCc1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H33BFNO3/c1-19(2,3)18(25)24-14-16(11-8-15-9-12-17(23)13-10-15)22-26-20(4,5)21(6,7)27-22/h9-10,12-13,16H,8,11,14H2,1-7H3,(H,24,25)
InChIKeyBFKWURDNPKLDSV-UHFFFAOYSA-N
XLogP4.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-fluorophenyl)propyl]propanamide
CID 10560358
N-[3-(3-fluorophenyl)propyl]butanamide
CID 10561053
[(1R)-1-(butanoylamino)-2-phenylethyl]boronic acid
CID 147015730
N-methyl-2-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetamide
CID 53217187
3-(3-(Tert-butoxycarbonylamino)propyl)phenylboronic acid pinacol ester
CID 59268472
Carbamic acid, N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]-, 1,1-dimethylethyl ester
CID 123797854
[(1R)-2-phenyl-1-(propanoylamino)ethyl]boronic acid
CID 155531699
N-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanamide
CID 45793230
Boronic acid, (1-(acetylamino)-2-(4-fluorophenyl)ethyl)-, (R)-
CID 10489361
(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
(Z)-2,2-difluoro-3-methyl-4-phenyl-N-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide
CID 138976355
(5S)-N-benzyl-5-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide
CID 138980771

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(2R)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-2,2-dimethylpropanamide (CID 166448080) is N-[(2R)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(2R)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(2R)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCC(CCc1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[(2R)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-2,2-dimethylpropanamide?
The InChIKey is BFKWURDNPKLDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BFNO3/c1-19(2,3)18(25)24-14-16(11-8-15-9-12-17(23)13-10-15)22-26-20(4,5)21(6,7)27-22/h9-10,12-13,16H,8,11,14H2,1-7H3,(H,24,25).
What are the key properties of N-[(2R)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-2,2-dimethylpropanamide?
N-[(2R)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-2,2-dimethylpropanamide has a molecular weight of 377.31 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 166448080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).