tert-butyl-[[(1S)-3-ethoxy-1-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxopropyl]amino]-oxidosulfanium

C22H35BFNO5S — CID 175753337

IUPACtert-butyl-[[(1S)-3-ethoxy-1-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxopropyl]amino]-oxidosulfanium
SMILESCCOC(=O)C[C@H](N[S+]([O-])C(C)(C)C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1F
InChIInChI=1S/C22H35BFNO5S/c1-10-28-18(26)13-17(25-31(27)20(3,4)5)16-12-15(11-14(2)19(16)24)23-29-21(6,7)22(8,9)30-23/h11-12,17,25H,10,13H2,1-9H3/t17-,31?/m0/s1
InChIKeyXMUZADOTNUENJQ-AUBGMPCYSA-N
MW455.40 g/mol
LogP3.48
Rot. Bonds7

About tert-butyl-[[(1S)-3-ethoxy-1-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxopropyl]amino]-oxidosulfanium

tert-butyl-[[(1S)-3-ethoxy-1-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxopropyl]amino]-oxidosulfanium (PubChem CID 175753337) has the molecular formula C22H35BFNO5S and a molecular weight of 455.40 g/mol. Its IUPAC name is tert-butyl-[[(1S)-3-ethoxy-1-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxopropyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1S)-3-ethoxy-1-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxopropyl]amino]-oxidosulfanium
PubChem CID175753337
Molecular FormulaC22H35BFNO5S
Molecular Weight455.40 g/mol
Exact Mass455.23
IUPAC Nametert-butyl-[[(1S)-3-ethoxy-1-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxopropyl]amino]-oxidosulfanium
SMILESCCOC(=O)C[C@H](N[S+]([O-])C(C)(C)C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1F
InChIInChI=1S/C22H35BFNO5S/c1-10-28-18(26)13-17(25-31(27)20(3,4)5)16-12-15(11-14(2)19(16)24)23-29-21(6,7)22(8,9)30-23/h11-12,17,25H,10,13H2,1-9H3/t17-,31?/m0/s1
InChIKeyXMUZADOTNUENJQ-AUBGMPCYSA-N
XLogP3.48
TPSA79.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S)-3-ethoxy-1-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxopropyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1S)-3-ethoxy-1-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxopropyl]amino]-oxidosulfanium (CID 175753337) is tert-butyl-[[(1S)-3-ethoxy-1-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxopropyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1S)-3-ethoxy-1-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxopropyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1S)-3-ethoxy-1-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxopropyl]amino]-oxidosulfanium is CCOC(=O)C[C@H](N[S+]([O-])C(C)(C)C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1F.
What is the InChIKey of tert-butyl-[[(1S)-3-ethoxy-1-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxopropyl]amino]-oxidosulfanium?
The InChIKey is XMUZADOTNUENJQ-AUBGMPCYSA-N. The full InChI is InChI=1S/C22H35BFNO5S/c1-10-28-18(26)13-17(25-31(27)20(3,4)5)16-12-15(11-14(2)19(16)24)23-29-21(6,7)22(8,9)30-23/h11-12,17,25H,10,13H2,1-9H3/t17-,31?/m0/s1.
What are the key properties of tert-butyl-[[(1S)-3-ethoxy-1-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxopropyl]amino]-oxidosulfanium?
tert-butyl-[[(1S)-3-ethoxy-1-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxopropyl]amino]-oxidosulfanium has a molecular weight of 455.40 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S)-3-ethoxy-1-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxopropyl]amino]-oxidosulfanium is sourced from PubChem (CID 175753337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).