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

C24H32BNO4 — CID 46739064

IUPACtert-butyl N-phenyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccccc1
InChIInChI=1S/C24H32BNO4/c1-22(2,3)28-21(27)26(20-11-9-8-10-12-20)17-18-13-15-19(16-14-18)25-29-23(4,5)24(6,7)30-25/h8-16H,17H2,1-7H3
InChIKeyYDCLTCJXOKINJZ-UHFFFAOYSA-N
MW409.34 g/mol
LogP4.93
Rot. Bonds4

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

tert-butyl N-phenyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate (PubChem CID 46739064) has the molecular formula C24H32BNO4 and a molecular weight of 409.34 g/mol. Its IUPAC name is tert-butyl N-phenyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-phenyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
PubChem CID46739064
Molecular FormulaC24H32BNO4
Molecular Weight409.34 g/mol
Exact Mass409.24
IUPAC Nametert-butyl N-phenyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccccc1
InChIInChI=1S/C24H32BNO4/c1-22(2,3)28-21(27)26(20-11-9-8-10-12-20)17-18-13-15-19(16-14-18)25-29-23(4,5)24(6,7)30-25/h8-16H,17H2,1-7H3
InChIKeyYDCLTCJXOKINJZ-UHFFFAOYSA-N
XLogP4.93
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 54.93
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 N-phenyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-phenyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate (CID 46739064) is tert-butyl N-phenyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-phenyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-phenyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccccc1.
What is the InChIKey of tert-butyl N-phenyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate?
The InChIKey is YDCLTCJXOKINJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BNO4/c1-22(2,3)28-21(27)26(20-11-9-8-10-12-20)17-18-13-15-19(16-14-18)25-29-23(4,5)24(6,7)30-25/h8-16H,17H2,1-7H3.
What are the key properties of tert-butyl N-phenyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate?
tert-butyl N-phenyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate has a molecular weight of 409.34 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-phenyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 46739064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).