(2R,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,6-difluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine

C25H42BF2NO3Si — CID 129009827

IUPAC(2R,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,6-difluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
SMILESC=C(B1OC(C)(C)C(C)(C)O1)[C@H](CCO[Si](C)(C)C(C)(C)C)[C@@](C)(N)c1c(F)cccc1F
InChIInChI=1S/C25H42BF2NO3Si/c1-17(26-31-23(5,6)24(7,8)32-26)18(15-16-30-33(10,11)22(2,3)4)25(9,29)21-19(27)13-12-14-20(21)28/h12-14,18H,1,15-16,29H2,2-11H3/t18-,25+/m0/s1
InChIKeyMBDKGVKOWRVGRN-AVRWGWEMSA-N
MW481.51 g/mol
LogP6.35
Rot. Bonds8

About (2R,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,6-difluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine

(2R,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,6-difluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine (PubChem CID 129009827) has the molecular formula C25H42BF2NO3Si and a molecular weight of 481.51 g/mol. Its IUPAC name is (2R,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,6-difluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine.

Molecular Properties

Compound Name(2R,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,6-difluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
PubChem CID129009827
Molecular FormulaC25H42BF2NO3Si
Molecular Weight481.51 g/mol
Exact Mass481.30
IUPAC Name(2R,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,6-difluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
SMILESC=C(B1OC(C)(C)C(C)(C)O1)[C@H](CCO[Si](C)(C)C(C)(C)C)[C@@](C)(N)c1c(F)cccc1F
InChIInChI=1S/C25H42BF2NO3Si/c1-17(26-31-23(5,6)24(7,8)32-26)18(15-16-30-33(10,11)22(2,3)4)25(9,29)21-19(27)13-12-14-20(21)28/h12-14,18H,1,15-16,29H2,2-11H3/t18-,25+/m0/s1
InChIKeyMBDKGVKOWRVGRN-AVRWGWEMSA-N
XLogP6.35
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.51
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
CID 129009830
tert-butyl-[(2R)-2-[dimethyl(phenyl)silyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoxy]-dimethylsilane
CID 135060739
2-(2-bromo-6-fluorophenoxy)ethoxy-tert-butyl-dimethylsilane
CID 58242265
(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutane-1,2-diol
CID 175760972
3-[tert-butyl(dimethyl)silyl]oxy-1-(2,4-difluorophenyl)propan-1-amine
CID 77463781
tert-butyl-[3-(2-chloro-6-fluorophenoxy)propoxy]-dimethylsilane
CID 141107768
[(3S)-3-[[dimethyl(phenyl)silyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate
CID 135060950
(3R,4R)-4-amino-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pentan-2-one
CID 129009799
[(3S)-3-[dimethyl(phenyl)silyl]-2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate
CID 135850446
dimethyl-phenyl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-en-3-yl]silane
CID 135049091
4-[tert-butyl(dimethyl)silyl]oxy-2-thiophen-2-ylbutan-1-amine
CID 18354459
O-[3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropyl]hydroxylamine
CID 71251740

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,6-difluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine?
The IUPAC name of (2R,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,6-difluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine (CID 129009827) is (2R,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,6-difluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine.
What is the SMILES notation for (2R,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,6-difluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine?
The canonical SMILES for (2R,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,6-difluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine is C=C(B1OC(C)(C)C(C)(C)O1)[C@H](CCO[Si](C)(C)C(C)(C)C)[C@@](C)(N)c1c(F)cccc1F.
What is the InChIKey of (2R,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,6-difluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine?
The InChIKey is MBDKGVKOWRVGRN-AVRWGWEMSA-N. The full InChI is InChI=1S/C25H42BF2NO3Si/c1-17(26-31-23(5,6)24(7,8)32-26)18(15-16-30-33(10,11)22(2,3)4)25(9,29)21-19(27)13-12-14-20(21)28/h12-14,18H,1,15-16,29H2,2-11H3/t18-,25+/m0/s1.
What are the key properties of (2R,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,6-difluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine?
(2R,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,6-difluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine has a molecular weight of 481.51 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,6-difluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine is sourced from PubChem (CID 129009827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).