[3,3-dimethyl-1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethoxy]butan-2-yl] carbamate

C18H34BNO6 — CID 175221498

IUPAC[3,3-dimethyl-1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethoxy]butan-2-yl] carbamate
SMILESCC(C)(C)C(COCCOCC=CB1OC(C)(C)C(C)(C)O1)OC(N)=O
InChIInChI=1S/C18H34BNO6/c1-16(2,3)14(24-15(20)21)13-23-12-11-22-10-8-9-19-25-17(4,5)18(6,7)26-19/h8-9,14H,10-13H2,1-7H3,(H2,20,21)
InChIKeyGAJOAAZSTZVXHQ-UHFFFAOYSA-N
MW371.28 g/mol
LogP2.72
Rot. Bonds9

About [3,3-dimethyl-1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethoxy]butan-2-yl] carbamate

[3,3-dimethyl-1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethoxy]butan-2-yl] carbamate (PubChem CID 175221498) has the molecular formula C18H34BNO6 and a molecular weight of 371.28 g/mol. Its IUPAC name is [3,3-dimethyl-1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethoxy]butan-2-yl] carbamate.

Molecular Properties

Compound Name[3,3-dimethyl-1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethoxy]butan-2-yl] carbamate
PubChem CID175221498
Molecular FormulaC18H34BNO6
Molecular Weight371.28 g/mol
Exact Mass371.25
IUPAC Name[3,3-dimethyl-1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethoxy]butan-2-yl] carbamate
SMILESCC(C)(C)C(COCCOCC=CB1OC(C)(C)C(C)(C)O1)OC(N)=O
InChIInChI=1S/C18H34BNO6/c1-16(2,3)14(24-15(20)21)13-23-12-11-22-10-8-9-19-25-17(4,5)18(6,7)26-19/h8-9,14H,10-13H2,1-7H3,(H2,20,21)
InChIKeyGAJOAAZSTZVXHQ-UHFFFAOYSA-N
XLogP2.72
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[1-[2-(2-aminoethoxy)ethoxy]-3,3-dimethylbutan-2-yl] carbamate
CID 175096885
tert-butyl [(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] carbonate
CID 25023111
[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl] 2,2-dimethylpropanoate
CID 53304621
2-(2-aminoethoxy)ethanol;2-[(E)-but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;prop-2-yn-1-amine;2-[2-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethoxy]ethanamine
CID 164985382
tert-butyl-dimethyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]silane
CID 10968526
2-[(E)-3-[(2E)-2,4-dimethylpenta-2,4-dienoxy]prop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140959268
(1-chloro-3,3-dimethylbutan-2-yl) carbamate
CID 54122830
(5-amino-2,2,5-trimethylhexan-3-yl) carbamate
CID 150297531
(1-amino-4,4-dimethylpentan-3-yl) carbamate;hydrochloride
CID 140664667
diethyl 2-prop-2-enyl-2-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate
CID 134946340
(1-cyano-3,3-dimethylbutan-2-yl) carbamate
CID 89240462
2,2-dimethylheptan-3-yl carbamate
CID 175434709

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethoxy]butan-2-yl] carbamate?
The IUPAC name of [3,3-dimethyl-1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethoxy]butan-2-yl] carbamate (CID 175221498) is [3,3-dimethyl-1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethoxy]butan-2-yl] carbamate.
What is the SMILES notation for [3,3-dimethyl-1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethoxy]butan-2-yl] carbamate?
The canonical SMILES for [3,3-dimethyl-1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethoxy]butan-2-yl] carbamate is CC(C)(C)C(COCCOCC=CB1OC(C)(C)C(C)(C)O1)OC(N)=O.
What is the InChIKey of [3,3-dimethyl-1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethoxy]butan-2-yl] carbamate?
The InChIKey is GAJOAAZSTZVXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34BNO6/c1-16(2,3)14(24-15(20)21)13-23-12-11-22-10-8-9-19-25-17(4,5)18(6,7)26-19/h8-9,14H,10-13H2,1-7H3,(H2,20,21).
What are the key properties of [3,3-dimethyl-1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethoxy]butan-2-yl] carbamate?
[3,3-dimethyl-1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethoxy]butan-2-yl] carbamate has a molecular weight of 371.28 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoxy]ethoxy]butan-2-yl] carbamate is sourced from PubChem (CID 175221498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).