4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-1-yl]benzonitrile

C31H32BFN2O4 — CID 59643943

IUPAC4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-1-yl]benzonitrile
SMILESCC1(C)OB(c2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(C#N)cc3)cc2)OC1(C)C
InChIInChI=1S/C31H32BFN2O4/c1-30(2)31(3,4)39-32(38-30)23-11-7-22(8-12-23)28-26(17-18-27(36)21-9-13-24(33)14-10-21)29(37)35(28)25-15-5-20(19-34)6-16-25/h5-16,26-28,36H,17-18H2,1-4H3/t26-,27+,28-/m1/s1
InChIKeyVFTHBOIGMCKBCB-OZNIXHKMSA-N
MW526.42 g/mol
LogP5.21
Rot. Bonds7

About 4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-1-yl]benzonitrile

4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-1-yl]benzonitrile (PubChem CID 59643943) has the molecular formula C31H32BFN2O4 and a molecular weight of 526.42 g/mol. Its IUPAC name is 4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-1-yl]benzonitrile
PubChem CID59643943
Molecular FormulaC31H32BFN2O4
Molecular Weight526.42 g/mol
Exact Mass526.24
IUPAC Name4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-1-yl]benzonitrile
SMILESCC1(C)OB(c2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(C#N)cc3)cc2)OC1(C)C
InChIInChI=1S/C31H32BFN2O4/c1-30(2)31(3,4)39-32(38-30)23-11-7-22(8-12-23)28-26(17-18-27(36)21-9-13-24(33)14-10-21)29(37)35(28)25-15-5-20(19-34)6-16-25/h5-16,26-28,36H,17-18H2,1-4H3/t26-,27+,28-/m1/s1
InChIKeyVFTHBOIGMCKBCB-OZNIXHKMSA-N
XLogP5.21
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.42
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-1-yl]benzonitrile (CID 59643943) is 4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-1-yl]benzonitrile is CC1(C)OB(c2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(C#N)cc3)cc2)OC1(C)C.
What is the InChIKey of 4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-1-yl]benzonitrile?
The InChIKey is VFTHBOIGMCKBCB-OZNIXHKMSA-N. The full InChI is InChI=1S/C31H32BFN2O4/c1-30(2)31(3,4)39-32(38-30)23-11-7-22(8-12-23)28-26(17-18-27(36)21-9-13-24(33)14-10-21)29(37)35(28)25-15-5-20(19-34)6-16-25/h5-16,26-28,36H,17-18H2,1-4H3/t26-,27+,28-/m1/s1.
What are the key properties of 4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-1-yl]benzonitrile?
4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-1-yl]benzonitrile has a molecular weight of 526.42 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-1-yl]benzonitrile is sourced from PubChem (CID 59643943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).