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

C23H36BNO4 — CID 123880835

IUPACtert-butyl 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCN1CCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C23H36BNO4/c1-21(2,3)27-20(26)19-9-8-15-25(19)16-14-17-10-12-18(13-11-17)24-28-22(4,5)23(6,7)29-24/h10-13,19H,8-9,14-16H2,1-7H3
InChIKeyJTAQUUDAIKALOY-UHFFFAOYSA-N
MW401.36 g/mol
LogP3.33
Rot. Bonds5

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

tert-butyl 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-2-carboxylate (PubChem CID 123880835) has the molecular formula C23H36BNO4 and a molecular weight of 401.36 g/mol. Its IUPAC name is tert-butyl 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-2-carboxylate
PubChem CID123880835
Molecular FormulaC23H36BNO4
Molecular Weight401.36 g/mol
Exact Mass401.27
IUPAC Nametert-butyl 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCN1CCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C23H36BNO4/c1-21(2,3)27-20(26)19-9-8-15-25(19)16-14-17-10-12-18(13-11-17)24-28-22(4,5)23(6,7)29-24/h10-13,19H,8-9,14-16H2,1-7H3
InChIKeyJTAQUUDAIKALOY-UHFFFAOYSA-N
XLogP3.33
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
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 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-2-carboxylate (CID 123880835) is tert-butyl 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)C1CCCN1CCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of tert-butyl 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-2-carboxylate?
The InChIKey is JTAQUUDAIKALOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36BNO4/c1-21(2,3)27-20(26)19-9-8-15-25(19)16-14-17-10-12-18(13-11-17)24-28-22(4,5)23(6,7)29-24/h10-13,19H,8-9,14-16H2,1-7H3.
What are the key properties of tert-butyl 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-2-carboxylate?
tert-butyl 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-2-carboxylate has a molecular weight of 401.36 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 123880835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).