(3R)-3-(4-fluorophenyl)-1-[[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]hex-5-en-3-ol

C26H35BFNO3 — CID 89131319

IUPAC(3R)-3-(4-fluorophenyl)-1-[[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]hex-5-en-3-ol
SMILESC=CC[C@@](O)(CCN[C@@H](C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H35BFNO3/c1-7-16-26(30,21-10-14-23(28)15-11-21)17-18-29-19(2)20-8-12-22(13-9-20)27-31-24(3,4)25(5,6)32-27/h7-15,19,29-30H,1,16-18H2,2-6H3/t19-,26+/m0/s1
InChIKeyVMSYXNJLVMTCJJ-AFMDSPMNSA-N
MW439.38 g/mol
LogP4.63
Rot. Bonds9

About (3R)-3-(4-fluorophenyl)-1-[[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]hex-5-en-3-ol

(3R)-3-(4-fluorophenyl)-1-[[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]hex-5-en-3-ol (PubChem CID 89131319) has the molecular formula C26H35BFNO3 and a molecular weight of 439.38 g/mol. Its IUPAC name is (3R)-3-(4-fluorophenyl)-1-[[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]hex-5-en-3-ol.

Molecular Properties

Compound Name(3R)-3-(4-fluorophenyl)-1-[[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]hex-5-en-3-ol
PubChem CID89131319
Molecular FormulaC26H35BFNO3
Molecular Weight439.38 g/mol
Exact Mass439.27
IUPAC Name(3R)-3-(4-fluorophenyl)-1-[[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]hex-5-en-3-ol
SMILESC=CC[C@@](O)(CCN[C@@H](C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H35BFNO3/c1-7-16-26(30,21-10-14-23(28)15-11-21)17-18-29-19(2)20-8-12-22(13-9-20)27-31-24(3,4)25(5,6)32-27/h7-15,19,29-30H,1,16-18H2,2-6H3/t19-,26+/m0/s1
InChIKeyVMSYXNJLVMTCJJ-AFMDSPMNSA-N
XLogP4.63
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-fluorophenyl)-1-[[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]hex-5-en-3-ol?
The IUPAC name of (3R)-3-(4-fluorophenyl)-1-[[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]hex-5-en-3-ol (CID 89131319) is (3R)-3-(4-fluorophenyl)-1-[[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]hex-5-en-3-ol.
What is the SMILES notation for (3R)-3-(4-fluorophenyl)-1-[[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]hex-5-en-3-ol?
The canonical SMILES for (3R)-3-(4-fluorophenyl)-1-[[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]hex-5-en-3-ol is C=CC[C@@](O)(CCN[C@@H](C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccc(F)cc1.
What is the InChIKey of (3R)-3-(4-fluorophenyl)-1-[[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]hex-5-en-3-ol?
The InChIKey is VMSYXNJLVMTCJJ-AFMDSPMNSA-N. The full InChI is InChI=1S/C26H35BFNO3/c1-7-16-26(30,21-10-14-23(28)15-11-21)17-18-29-19(2)20-8-12-22(13-9-20)27-31-24(3,4)25(5,6)32-27/h7-15,19,29-30H,1,16-18H2,2-6H3/t19-,26+/m0/s1.
What are the key properties of (3R)-3-(4-fluorophenyl)-1-[[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]hex-5-en-3-ol?
(3R)-3-(4-fluorophenyl)-1-[[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]hex-5-en-3-ol has a molecular weight of 439.38 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-fluorophenyl)-1-[[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]hex-5-en-3-ol is sourced from PubChem (CID 89131319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).