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

C15H22BNO5 — CID 141435206

IUPAC2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid
SMILESCC1(C)OB(c2cccc(OCCNC(=O)O)c2)OC1(C)C
InChIInChI=1S/C15H22BNO5/c1-14(2)15(3,4)22-16(21-14)11-6-5-7-12(10-11)20-9-8-17-13(18)19/h5-7,10,17H,8-9H2,1-4H3,(H,18,19)
InChIKeyQNYATTZFCXITJG-UHFFFAOYSA-N
MW307.16 g/mol
LogP1.63
Rot. Bonds5

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

2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid (PubChem CID 141435206) has the molecular formula C15H22BNO5 and a molecular weight of 307.16 g/mol. Its IUPAC name is 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid
PubChem CID141435206
Molecular FormulaC15H22BNO5
Molecular Weight307.16 g/mol
Exact Mass307.16
IUPAC Name2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid
SMILESCC1(C)OB(c2cccc(OCCNC(=O)O)c2)OC1(C)C
InChIInChI=1S/C15H22BNO5/c1-14(2)15(3,4)22-16(21-14)11-6-5-7-12(10-11)20-9-8-17-13(18)19/h5-7,10,17H,8-9H2,1-4H3,(H,18,19)
InChIKeyQNYATTZFCXITJG-UHFFFAOYSA-N
XLogP1.63
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.16
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661720
3-(3-bromophenoxy)propylcarbamic acid
CID 69086482
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-ol
CID 174054948
4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane
CID 58151419
4,4,5,5-tetramethyl-2-(3-methylperoxyphenyl)-1,3,2-dioxaborolane
CID 2759578
tert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid
CID 68978955
1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid
CID 69316253
1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-2,3-dihydroindole
CID 113249418
2,6-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
CID 164751136
3-[4-(3-bromophenoxy)butoxymethyl]-3-methyloxetane;4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161013250
2-[3-[(3-chlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56776727
2-[3-(4-chlorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86681306

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid?
The IUPAC name of 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid (CID 141435206) is 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid?
The canonical SMILES for 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid is CC1(C)OB(c2cccc(OCCNC(=O)O)c2)OC1(C)C.
What is the InChIKey of 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid?
The InChIKey is QNYATTZFCXITJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO5/c1-14(2)15(3,4)22-16(21-14)11-6-5-7-12(10-11)20-9-8-17-13(18)19/h5-7,10,17H,8-9H2,1-4H3,(H,18,19).
What are the key properties of 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid?
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid has a molecular weight of 307.16 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid is sourced from PubChem (CID 141435206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).