tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

C21H32BNO4 — CID 58730925

IUPACtert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1
InChIInChI=1S/C21H32BNO4/c1-19(2,3)25-18(24)23-17-11-9-14-12-16(10-8-15(14)13-17)22-26-20(4,5)21(6,7)27-22/h8,10,12,17H,9,11,13H2,1-7H3,(H,23,24)
InChIKeyKBEVOGLZFVQKOZ-UHFFFAOYSA-N
MW373.30 g/mol
LogP3.37
Rot. Bonds2

About tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 58730925) has the molecular formula C21H32BNO4 and a molecular weight of 373.30 g/mol. Its IUPAC name is tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
PubChem CID58730925
Molecular FormulaC21H32BNO4
Molecular Weight373.30 g/mol
Exact Mass373.24
IUPAC Nametert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1
InChIInChI=1S/C21H32BNO4/c1-19(2,3)25-18(24)23-17-11-9-14-12-16(10-8-15(14)13-17)22-26-20(4,5)21(6,7)27-22/h8,10,12,17H,9,11,13H2,1-7H3,(H,23,24)
InChIKeyKBEVOGLZFVQKOZ-UHFFFAOYSA-N
XLogP3.37
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 53.37
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-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (CID 58730925) is tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is CC(C)(C)OC(=O)NC1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1.
What is the InChIKey of tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The InChIKey is KBEVOGLZFVQKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BNO4/c1-19(2,3)25-18(24)23-17-11-9-14-12-16(10-8-15(14)13-17)22-26-20(4,5)21(6,7)27-22/h8,10,12,17H,9,11,13H2,1-7H3,(H,23,24).
What are the key properties of tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 373.30 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 58730925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).