tert-butyl (2S,3R)-1-(9-phenylfluoren-9-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]azetidine-2-carboxylate

C36H44BNO4 — CID 155793432

IUPACtert-butyl (2S,3R)-1-(9-phenylfluoren-9-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]azetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](CCCB2OC(C)(C)C(C)(C)O2)CN1C1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C36H44BNO4/c1-33(2,3)40-32(39)31-25(16-15-23-37-41-34(4,5)35(6,7)42-37)24-38(31)36(26-17-9-8-10-18-26)29-21-13-11-19-27(29)28-20-12-14-22-30(28)36/h8-14,17-22,25,31H,15-16,23-24H2,1-7H3/t25-,31+/m1/s1
InChIKeyJEWIAMLVQBOISS-NJHZRGNWSA-N
MW565.56 g/mol
LogP7.47
Rot. Bonds7

About tert-butyl (2S,3R)-1-(9-phenylfluoren-9-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]azetidine-2-carboxylate

tert-butyl (2S,3R)-1-(9-phenylfluoren-9-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]azetidine-2-carboxylate (PubChem CID 155793432) has the molecular formula C36H44BNO4 and a molecular weight of 565.56 g/mol. Its IUPAC name is tert-butyl (2S,3R)-1-(9-phenylfluoren-9-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]azetidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-1-(9-phenylfluoren-9-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]azetidine-2-carboxylate
PubChem CID155793432
Molecular FormulaC36H44BNO4
Molecular Weight565.56 g/mol
Exact Mass565.34
IUPAC Nametert-butyl (2S,3R)-1-(9-phenylfluoren-9-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]azetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](CCCB2OC(C)(C)C(C)(C)O2)CN1C1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C36H44BNO4/c1-33(2,3)40-32(39)31-25(16-15-23-37-41-34(4,5)35(6,7)42-37)24-38(31)36(26-17-9-8-10-18-26)29-21-13-11-19-27(29)28-20-12-14-22-30(28)36/h8-14,17-22,25,31H,15-16,23-24H2,1-7H3/t25-,31+/m1/s1
InChIKeyJEWIAMLVQBOISS-NJHZRGNWSA-N
XLogP7.47
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.56
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,3R)-1-(9-phenylfluoren-9-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]azetidine-2-carboxylate with MolForge

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Related Compounds

tert-butyl 1-(9-phenylfluoren-9-yl)-3-prop-2-enylazetidine-2-carboxylate
CID 139490263
(2S,3R)-3-(3-boronopropyl)-1-(9-phenylfluoren-9-yl)azetidine-2-carboxylic acid;3-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(9-phenylfluoren-9-yl)azetidin-3-yl]propylboronic acid;2,2,2-trifluoroacetaldehyde
CID 158921105
1-O-benzyl 2-O-methyl (2R,3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793078
methyl (2S)-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 11811064
tert-butyl (2S,4S)-4-benzyl-5-[(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-[(9-phenylfluoren-9-yl)amino]butyl]-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 10509959
ethyl (2S)-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 10927413
benzyl (2S,3S,4R)-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 71479640
phenacyl (3S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate
CID 162615768
methyl (2S)-4-(2-aminoethyl)-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 21341463
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(diethylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793174
(2,5-dihydroxypyrrol-1-yl) [(1R,2R)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclopropyl] carbonate
CID 123379641
(2R,3S,4R)-2-(hydroxymethyl)-1-(9-phenylfluoren-9-yl)pyrrolidine-3,4-diol
CID 10948738

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-1-(9-phenylfluoren-9-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]azetidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-1-(9-phenylfluoren-9-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]azetidine-2-carboxylate (CID 155793432) is tert-butyl (2S,3R)-1-(9-phenylfluoren-9-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]azetidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-1-(9-phenylfluoren-9-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]azetidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-1-(9-phenylfluoren-9-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]azetidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1[C@H](CCCB2OC(C)(C)C(C)(C)O2)CN1C1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl (2S,3R)-1-(9-phenylfluoren-9-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]azetidine-2-carboxylate?
The InChIKey is JEWIAMLVQBOISS-NJHZRGNWSA-N. The full InChI is InChI=1S/C36H44BNO4/c1-33(2,3)40-32(39)31-25(16-15-23-37-41-34(4,5)35(6,7)42-37)24-38(31)36(26-17-9-8-10-18-26)29-21-13-11-19-27(29)28-20-12-14-22-30(28)36/h8-14,17-22,25,31H,15-16,23-24H2,1-7H3/t25-,31+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-1-(9-phenylfluoren-9-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]azetidine-2-carboxylate?
tert-butyl (2S,3R)-1-(9-phenylfluoren-9-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]azetidine-2-carboxylate has a molecular weight of 565.56 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-1-(9-phenylfluoren-9-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]azetidine-2-carboxylate is sourced from PubChem (CID 155793432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).