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

C43H43BFNO5 — CID 11983594

IUPAC(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[2-phenylmethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]azetidin-2-one
SMILESCC1(C)OB(c2ccc(-c3ccc([C@@H]4[C@@H](CC[C@H](O)c5ccc(F)cc5)C(=O)N4c4ccccc4)c(OCc4ccccc4)c3)cc2)OC1(C)C
InChIInChI=1S/C43H43BFNO5/c1-42(2)43(3,4)51-44(50-42)33-20-15-30(16-21-33)32-19-24-36(39(27-32)49-28-29-11-7-5-8-12-29)40-37(41(48)46(40)35-13-9-6-10-14-35)25-26-38(47)31-17-22-34(45)23-18-31/h5-24,27,37-38,40,47H,25-26,28H2,1-4H3/t37-,38+,40-/m1/s1
InChIKeyIJPGOTTVTRAFIO-FCHQCLMOSA-N
MW683.63 g/mol
LogP8.59
Rot. Bonds11

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

(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[2-phenylmethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]azetidin-2-one (PubChem CID 11983594) has the molecular formula C43H43BFNO5 and a molecular weight of 683.63 g/mol. Its IUPAC name is (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[2-phenylmethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[2-phenylmethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]azetidin-2-one
PubChem CID11983594
Molecular FormulaC43H43BFNO5
Molecular Weight683.63 g/mol
Exact Mass683.32
IUPAC Name(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[2-phenylmethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]azetidin-2-one
SMILESCC1(C)OB(c2ccc(-c3ccc([C@@H]4[C@@H](CC[C@H](O)c5ccc(F)cc5)C(=O)N4c4ccccc4)c(OCc4ccccc4)c3)cc2)OC1(C)C
InChIInChI=1S/C43H43BFNO5/c1-42(2)43(3,4)51-44(50-42)33-20-15-30(16-21-33)32-19-24-36(39(27-32)49-28-29-11-7-5-8-12-29)40-37(41(48)46(40)35-13-9-6-10-14-35)25-26-38(47)31-17-22-34(45)23-18-31/h5-24,27,37-38,40,47H,25-26,28H2,1-4H3/t37-,38+,40-/m1/s1
InChIKeyIJPGOTTVTRAFIO-FCHQCLMOSA-N
XLogP8.59
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.63
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[2-phenylmethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]azetidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[2-phenylmethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]azetidin-2-one?
The IUPAC name of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[2-phenylmethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]azetidin-2-one (CID 11983594) is (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[2-phenylmethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[2-phenylmethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]azetidin-2-one?
The canonical SMILES for (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[2-phenylmethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]azetidin-2-one is CC1(C)OB(c2ccc(-c3ccc([C@@H]4[C@@H](CC[C@H](O)c5ccc(F)cc5)C(=O)N4c4ccccc4)c(OCc4ccccc4)c3)cc2)OC1(C)C.
What is the InChIKey of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[2-phenylmethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]azetidin-2-one?
The InChIKey is IJPGOTTVTRAFIO-FCHQCLMOSA-N. The full InChI is InChI=1S/C43H43BFNO5/c1-42(2)43(3,4)51-44(50-42)33-20-15-30(16-21-33)32-19-24-36(39(27-32)49-28-29-11-7-5-8-12-29)40-37(41(48)46(40)35-13-9-6-10-14-35)25-26-38(47)31-17-22-34(45)23-18-31/h5-24,27,37-38,40,47H,25-26,28H2,1-4H3/t37-,38+,40-/m1/s1.
What are the key properties of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[2-phenylmethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]azetidin-2-one?
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[2-phenylmethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]azetidin-2-one has a molecular weight of 683.63 g/mol, XLogP of 8.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[2-phenylmethoxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]azetidin-2-one is sourced from PubChem (CID 11983594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).