tert-butyl carbamate;4,4,5,5-tetramethyl-2-[2-methyl-4-[1-(3-methylbutoxy)ethyl]phenyl]-1,3,2-dioxaborolane

C25H44BNO5 — CID 177012670

IUPACtert-butyl carbamate;4,4,5,5-tetramethyl-2-[2-methyl-4-[1-(3-methylbutoxy)ethyl]phenyl]-1,3,2-dioxaborolane
SMILESCC(C)(C)OC(N)=O.Cc1cc(C(C)OCCC(C)C)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H33BO3.C5H11NO2/c1-14(2)11-12-22-16(4)17-9-10-18(15(3)13-17)21-23-19(5,6)20(7,8)24-21;1-5(2,3)8-4(6)7/h9-10,13-14,16H,11-12H2,1-8H3;1-3H3,(H2,6,7)
InChIKeyLGJLSOWESSRCRO-UHFFFAOYSA-N
MW449.44 g/mol
LogP5.30
Rot. Bonds6

About tert-butyl carbamate;4,4,5,5-tetramethyl-2-[2-methyl-4-[1-(3-methylbutoxy)ethyl]phenyl]-1,3,2-dioxaborolane

tert-butyl carbamate;4,4,5,5-tetramethyl-2-[2-methyl-4-[1-(3-methylbutoxy)ethyl]phenyl]-1,3,2-dioxaborolane (PubChem CID 177012670) has the molecular formula C25H44BNO5 and a molecular weight of 449.44 g/mol. Its IUPAC name is tert-butyl carbamate;4,4,5,5-tetramethyl-2-[2-methyl-4-[1-(3-methylbutoxy)ethyl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Nametert-butyl carbamate;4,4,5,5-tetramethyl-2-[2-methyl-4-[1-(3-methylbutoxy)ethyl]phenyl]-1,3,2-dioxaborolane
PubChem CID177012670
Molecular FormulaC25H44BNO5
Molecular Weight449.44 g/mol
Exact Mass449.33
IUPAC Nametert-butyl carbamate;4,4,5,5-tetramethyl-2-[2-methyl-4-[1-(3-methylbutoxy)ethyl]phenyl]-1,3,2-dioxaborolane
SMILESCC(C)(C)OC(N)=O.Cc1cc(C(C)OCCC(C)C)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H33BO3.C5H11NO2/c1-14(2)11-12-22-16(4)17-9-10-18(15(3)13-17)21-23-19(5,6)20(7,8)24-21;1-5(2,3)8-4(6)7/h9-10,13-14,16H,11-12H2,1-8H3;1-3H3,(H2,6,7)
InChIKeyLGJLSOWESSRCRO-UHFFFAOYSA-N
XLogP5.30
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.44
LogP ≤ 55.30
H-Bond Donors ≤ 51
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 carbamate;4,4,5,5-tetramethyl-2-[2-methyl-4-[1-(3-methylbutoxy)ethyl]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of tert-butyl carbamate;4,4,5,5-tetramethyl-2-[2-methyl-4-[1-(3-methylbutoxy)ethyl]phenyl]-1,3,2-dioxaborolane (CID 177012670) is tert-butyl carbamate;4,4,5,5-tetramethyl-2-[2-methyl-4-[1-(3-methylbutoxy)ethyl]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for tert-butyl carbamate;4,4,5,5-tetramethyl-2-[2-methyl-4-[1-(3-methylbutoxy)ethyl]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for tert-butyl carbamate;4,4,5,5-tetramethyl-2-[2-methyl-4-[1-(3-methylbutoxy)ethyl]phenyl]-1,3,2-dioxaborolane is CC(C)(C)OC(N)=O.Cc1cc(C(C)OCCC(C)C)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl carbamate;4,4,5,5-tetramethyl-2-[2-methyl-4-[1-(3-methylbutoxy)ethyl]phenyl]-1,3,2-dioxaborolane?
The InChIKey is LGJLSOWESSRCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BO3.C5H11NO2/c1-14(2)11-12-22-16(4)17-9-10-18(15(3)13-17)21-23-19(5,6)20(7,8)24-21;1-5(2,3)8-4(6)7/h9-10,13-14,16H,11-12H2,1-8H3;1-3H3,(H2,6,7).
What are the key properties of tert-butyl carbamate;4,4,5,5-tetramethyl-2-[2-methyl-4-[1-(3-methylbutoxy)ethyl]phenyl]-1,3,2-dioxaborolane?
tert-butyl carbamate;4,4,5,5-tetramethyl-2-[2-methyl-4-[1-(3-methylbutoxy)ethyl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 449.44 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;4,4,5,5-tetramethyl-2-[2-methyl-4-[1-(3-methylbutoxy)ethyl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 177012670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).