4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboxamide

C7H14BNO3 — CID 57471748

IUPAC4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboxamide
SMILESCC1(C)OB(C(N)=O)OC1(C)C
InChIInChI=1S/C7H14BNO3/c1-6(2)7(3,4)12-8(11-6)5(9)10/h1-4H3,(H2,9,10)
InChIKeyZCDJJGCYSTZUAQ-UHFFFAOYSA-N
MW171.00 g/mol
LogP0.74
Rot. Bonds1

About 4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboxamide

4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboxamide (PubChem CID 57471748) has the molecular formula C7H14BNO3 and a molecular weight of 171.00 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboxamide.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboxamide
PubChem CID57471748
Molecular FormulaC7H14BNO3
Molecular Weight171.00 g/mol
Exact Mass171.11
IUPAC Name4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboxamide
SMILESCC1(C)OB(C(N)=O)OC1(C)C
InChIInChI=1S/C7H14BNO3/c1-6(2)7(3,4)12-8(11-6)5(9)10/h1-4H3,(H2,9,10)
InChIKeyZCDJJGCYSTZUAQ-UHFFFAOYSA-N
XLogP0.74
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.00
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-one
CID 123136704
(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoic acid
CID 70944716
ethane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 144582849
(Z)-1-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-ene-1,3-diamine
CID 144665195
(2E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-2-amine
CID 89033689
CID 59457696
CID 59457696
methyl (Z)-2-amino-4-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate
CID 144982660
(4Z)-2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-3-amine
CID 177171141
2-[(1E)-1-ethoxy-4-methylpenta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11184301
(Z,4E)-4-iodophosphanylimino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-2-en-2-amine
CID 177003518
(Z)-4-amino-2-methylimino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enal
CID 170617788
(E)-1-methylsulfonyl-3-propan-2-ylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine
CID 165158087

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboxamide?
The IUPAC name of 4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboxamide (CID 57471748) is 4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboxamide.
What is the SMILES notation for 4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboxamide?
The canonical SMILES for 4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboxamide is CC1(C)OB(C(N)=O)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboxamide?
The InChIKey is ZCDJJGCYSTZUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BNO3/c1-6(2)7(3,4)12-8(11-6)5(9)10/h1-4H3,(H2,9,10).
What are the key properties of 4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboxamide?
4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboxamide has a molecular weight of 171.00 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboxamide is sourced from PubChem (CID 57471748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).