2-[N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetic acid

C15H22BNO4 — CID 91338145

IUPAC2-[N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetic acid
SMILESCN(CC(=O)O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C15H22BNO4/c1-14(2)15(3,4)21-16(20-14)11-7-6-8-12(9-11)17(5)10-13(18)19/h6-9H,10H2,1-5H3,(H,18,19)
InChIKeyZNLBBOXQSJEFBA-UHFFFAOYSA-N
MW291.16 g/mol
LogP1.51
Rot. Bonds4

About 2-[N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetic acid

2-[N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetic acid (PubChem CID 91338145) has the molecular formula C15H22BNO4 and a molecular weight of 291.16 g/mol. Its IUPAC name is 2-[N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetic acid
PubChem CID91338145
Molecular FormulaC15H22BNO4
Molecular Weight291.16 g/mol
Exact Mass291.16
IUPAC Name2-[N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetic acid
SMILESCN(CC(=O)O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C15H22BNO4/c1-14(2)15(3,4)21-16(20-14)11-7-6-8-12(9-11)17(5)10-13(18)19/h6-9H,10H2,1-5H3,(H,18,19)
InChIKeyZNLBBOXQSJEFBA-UHFFFAOYSA-N
XLogP1.51
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 51.51
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 2-[N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetic acid?
The IUPAC name of 2-[N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetic acid (CID 91338145) is 2-[N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetic acid.
What is the SMILES notation for 2-[N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetic acid?
The canonical SMILES for 2-[N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetic acid is CN(CC(=O)O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-[N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetic acid?
The InChIKey is ZNLBBOXQSJEFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO4/c1-14(2)15(3,4)21-16(20-14)11-7-6-8-12(9-11)17(5)10-13(18)19/h6-9H,10H2,1-5H3,(H,18,19).
What are the key properties of 2-[N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetic acid?
2-[N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetic acid has a molecular weight of 291.16 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]acetic acid is sourced from PubChem (CID 91338145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).