tert-butyl (2S)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate

C17H30BNO4 — CID 163279143

IUPACtert-butyl (2S)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C=CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H30BNO4/c1-15(2,3)21-14(20)19-12-8-9-13(19)10-11-18-22-16(4,5)17(6,7)23-18/h10-11,13H,8-9,12H2,1-7H3/t13-/m0/s1
InChIKeyFOKAYFRQGHIFEW-ZDUSSCGKSA-N
MW323.24 g/mol
LogP3.57
Rot. Bonds2

About tert-butyl (2S)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate (PubChem CID 163279143) has the molecular formula C17H30BNO4 and a molecular weight of 323.24 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate
PubChem CID163279143
Molecular FormulaC17H30BNO4
Molecular Weight323.24 g/mol
Exact Mass323.23
IUPAC Nametert-butyl (2S)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C=CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H30BNO4/c1-15(2,3)21-14(20)19-12-8-9-13(19)10-11-18-22-16(4,5)17(6,7)23-18/h10-11,13H,8-9,12H2,1-7H3/t13-/m0/s1
InChIKeyFOKAYFRQGHIFEW-ZDUSSCGKSA-N
XLogP3.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2S)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate (CID 163279143) is tert-butyl (2S)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C=CB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl (2S)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate?
The InChIKey is FOKAYFRQGHIFEW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H30BNO4/c1-15(2,3)21-14(20)19-12-8-9-13(19)10-11-18-22-16(4,5)17(6,7)23-18/h10-11,13H,8-9,12H2,1-7H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate has a molecular weight of 323.24 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163279143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).