(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

C26H46BNO3Si — CID 129009830

IUPAC(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
SMILESC=C(B1OC(C)(C)C(C)(C)O1)[C@H](CCO[Si](C)(C)C(C)(C)C)[C@@](C)(N)c1ccccc1C
InChIInChI=1S/C26H46BNO3Si/c1-19-15-13-14-16-21(19)26(10,28)22(17-18-29-32(11,12)23(3,4)5)20(2)27-30-24(6,7)25(8,9)31-27/h13-16,22H,2,17-18,28H2,1,3-12H3/t22-,26-/m0/s1
InChIKeyXYLKUTLFVVVOCT-NVQXNPDNSA-N
MW459.56 g/mol
LogP6.38
Rot. Bonds8

About (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

(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 (PubChem CID 129009830) has the molecular formula C26H46BNO3Si and a molecular weight of 459.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129009830
Molecular FormulaC26H46BNO3Si
Molecular Weight459.56 g/mol
Exact Mass459.33
IUPAC Name(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
SMILESC=C(B1OC(C)(C)C(C)(C)O1)[C@H](CCO[Si](C)(C)C(C)(C)C)[C@@](C)(N)c1ccccc1C
InChIInChI=1S/C26H46BNO3Si/c1-19-15-13-14-16-21(19)26(10,28)22(17-18-29-32(11,12)23(3,4)5)20(2)27-30-24(6,7)25(8,9)31-27/h13-16,22H,2,17-18,28H2,1,3-12H3/t22-,26-/m0/s1
InChIKeyXYLKUTLFVVVOCT-NVQXNPDNSA-N
XLogP6.38
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.56
LogP ≤ 56.38
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-(2,6-difluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
CID 129009827
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
N-[5-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-2-methylaniline
CID 102050161
(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutane-1,2-diol
CID 175760972
[(3S)-3-[[dimethyl(phenyl)silyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate
CID 135060950
O-[3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropyl]hydroxylamine
CID 71251740
dimethyl-phenyl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-en-3-yl]silane
CID 135049091
[(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
tert-butyl-dimethyl-[6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]hexoxy]silane
CID 59207290
(1R,2S,3R)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentane-1,2,3-triol
CID 10853609
N-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-[dimethyl(phenyl)silyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-N,4-dimethylbenzenesulfonamide
CID 135061997
tert-butyl-[(3S)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy]-diphenylsilane
CID 154585580

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(B1OC(C)(C)C(C)(C)O1)[C@H](CCO[Si](C)(C)C(C)(C)C)[C@@](C)(N)c1ccccc1C.
What is the InChIKey of (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?
The InChIKey is XYLKUTLFVVVOCT-NVQXNPDNSA-N. The full InChI is InChI=1S/C26H46BNO3Si/c1-19-15-13-14-16-21(19)26(10,28)22(17-18-29-32(11,12)23(3,4)5)20(2)27-30-24(6,7)25(8,9)31-27/h13-16,22H,2,17-18,28H2,1,3-12H3/t22-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 459.56 g/mol, XLogP of 6.38, 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-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine is sourced from PubChem (CID 129009830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).