tert-butyl N-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate

C21H34BNO4 — CID 67450745

IUPACtert-butyl N-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C21H34BNO4/c1-18(2,3)25-17(24)23-14-19(4,5)15-10-12-16(13-11-15)22-26-20(6,7)21(8,9)27-22/h10-13H,14H2,1-9H3,(H,23,24)
InChIKeyQBLBAUGTVCKBKF-UHFFFAOYSA-N
MW375.32 g/mol
LogP3.79
Rot. Bonds4

About tert-butyl N-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate

tert-butyl N-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate (PubChem CID 67450745) has the molecular formula C21H34BNO4 and a molecular weight of 375.32 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate
PubChem CID67450745
Molecular FormulaC21H34BNO4
Molecular Weight375.32 g/mol
Exact Mass375.26
IUPAC Nametert-butyl N-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C21H34BNO4/c1-18(2,3)25-17(24)23-14-19(4,5)15-10-12-16(13-11-15)22-26-20(6,7)21(8,9)27-22/h10-13H,14H2,1-9H3,(H,23,24)
InChIKeyQBLBAUGTVCKBKF-UHFFFAOYSA-N
XLogP3.79
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 53.79
H-Bond Donors ≤ 51
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 N-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate (CID 67450745) is tert-butyl N-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate is CC(C)(C)OC(=O)NCC(C)(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of tert-butyl N-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate?
The InChIKey is QBLBAUGTVCKBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BNO4/c1-18(2,3)25-17(24)23-14-19(4,5)15-10-12-16(13-11-15)22-26-20(6,7)21(8,9)27-22/h10-13H,14H2,1-9H3,(H,23,24).
What are the key properties of tert-butyl N-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate?
tert-butyl N-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate has a molecular weight of 375.32 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate is sourced from PubChem (CID 67450745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).