tert-butyl (3R)-3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate

C22H32BFN2O5 — CID 140854287

IUPACtert-butyl (3R)-3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)C1
InChIInChI=1S/C22H32BFN2O5/c1-20(2,3)29-19(28)26-11-10-15(13-26)25-18(27)16-9-8-14(12-17(16)24)23-30-21(4,5)22(6,7)31-23/h8-9,12,15H,10-11,13H2,1-7H3,(H,25,27)/t15-/m1/s1
InChIKeyYBMMTBFMNFICSF-OAHLLOKOSA-N
MW434.32 g/mol
LogP2.86
Rot. Bonds3

About tert-butyl (3R)-3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 140854287) has the molecular formula C22H32BFN2O5 and a molecular weight of 434.32 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate
PubChem CID140854287
Molecular FormulaC22H32BFN2O5
Molecular Weight434.32 g/mol
Exact Mass434.24
IUPAC Nametert-butyl (3R)-3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)C1
InChIInChI=1S/C22H32BFN2O5/c1-20(2,3)29-19(28)26-11-10-15(13-26)25-18(27)16-9-8-14(12-17(16)24)23-30-21(4,5)22(6,7)31-23/h8-9,12,15H,10-11,13H2,1-7H3,(H,25,27)/t15-/m1/s1
InChIKeyYBMMTBFMNFICSF-OAHLLOKOSA-N
XLogP2.86
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 52.86
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 tert-butyl (3R)-3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate (CID 140854287) is tert-butyl (3R)-3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)C1.
What is the InChIKey of tert-butyl (3R)-3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is YBMMTBFMNFICSF-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H32BFN2O5/c1-20(2,3)29-19(28)26-11-10-15(13-26)25-18(27)16-9-8-14(12-17(16)24)23-30-21(4,5)22(6,7)31-23/h8-9,12,15H,10-11,13H2,1-7H3,(H,25,27)/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 434.32 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140854287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).