1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid

C15H22BNO4 — CID 69316253

IUPAC1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C15H22BNO4/c1-10(17-13(18)19)11-7-6-8-12(9-11)16-20-14(2,3)15(4,5)21-16/h6-10,17H,1-5H3,(H,18,19)
InChIKeyZIORYBXYHVMMTC-UHFFFAOYSA-N
MW291.16 g/mol
LogP2.31
Rot. Bonds3

About 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid

1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid (PubChem CID 69316253) has the molecular formula C15H22BNO4 and a molecular weight of 291.16 g/mol. Its IUPAC name is 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid.

Molecular Properties

Compound Name1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid
PubChem CID69316253
Molecular FormulaC15H22BNO4
Molecular Weight291.16 g/mol
Exact Mass291.16
IUPAC Name1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C15H22BNO4/c1-10(17-13(18)19)11-7-6-8-12(9-11)16-20-14(2,3)15(4,5)21-16/h6-10,17H,1-5H3,(H,18,19)
InChIKeyZIORYBXYHVMMTC-UHFFFAOYSA-N
XLogP2.31
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-N-ethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 164536372
(S)-phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 99773699
potassium;(1R)-1-(3-bromophenyl)ethanol;methane;(1R)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;acetate
CID 159777435
3-(methylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1,2-diol
CID 171858976
N-[(1S)-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
CID 154815385
methyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 140611419
N-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176730928
benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 70805856
2-methyl-N-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 164946099
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydroxylamine
CID 59321108
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid
CID 141435206
2-[phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyridine
CID 162495588

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid?
The IUPAC name of 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid (CID 69316253) is 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid.
What is the SMILES notation for 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid?
The canonical SMILES for 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid is CC(NC(=O)O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid?
The InChIKey is ZIORYBXYHVMMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO4/c1-10(17-13(18)19)11-7-6-8-12(9-11)16-20-14(2,3)15(4,5)21-16/h6-10,17H,1-5H3,(H,18,19).
What are the key properties of 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid?
1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid has a molecular weight of 291.16 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid is sourced from PubChem (CID 69316253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).