2-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl carbamate

C15H22BNO5 — CID 145421053

IUPAC2-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl carbamate
SMILESCC1(C)OB(c2ccc(O)c(CCOC(N)=O)c2)OC1(C)C
InChIInChI=1S/C15H22BNO5/c1-14(2)15(3,4)22-16(21-14)11-5-6-12(18)10(9-11)7-8-20-13(17)19/h5-6,9,18H,7-8H2,1-4H3,(H2,17,19)
InChIKeyXJXJSIMSNKDETE-UHFFFAOYSA-N
MW307.16 g/mol
LogP1.33
Rot. Bonds4

About 2-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl carbamate

2-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl carbamate (PubChem CID 145421053) has the molecular formula C15H22BNO5 and a molecular weight of 307.16 g/mol. Its IUPAC name is 2-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl carbamate.

Molecular Properties

Compound Name2-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl carbamate
PubChem CID145421053
Molecular FormulaC15H22BNO5
Molecular Weight307.16 g/mol
Exact Mass307.16
IUPAC Name2-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl carbamate
SMILESCC1(C)OB(c2ccc(O)c(CCOC(N)=O)c2)OC1(C)C
InChIInChI=1S/C15H22BNO5/c1-14(2)15(3,4)22-16(21-14)11-5-6-12(18)10(9-11)7-8-20-13(17)19/h5-6,9,18H,7-8H2,1-4H3,(H2,17,19)
InChIKeyXJXJSIMSNKDETE-UHFFFAOYSA-N
XLogP1.33
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.16
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(methylidene-λ3-iodanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 163999084
[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] carbamate
CID 91484895
2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734650
[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2,2-dimethylpropanoate
CID 153012933
[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] propanoate
CID 174986607
2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
CID 155887529
2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 59023064
methyl 3-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 131483713
[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl] carbamate
CID 174995749
ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144795670
ethyl 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22032441
[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl carbamate
CID 175348073

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl carbamate?
The IUPAC name of 2-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl carbamate (CID 145421053) is 2-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl carbamate.
What is the SMILES notation for 2-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl carbamate?
The canonical SMILES for 2-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl carbamate is CC1(C)OB(c2ccc(O)c(CCOC(N)=O)c2)OC1(C)C.
What is the InChIKey of 2-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl carbamate?
The InChIKey is XJXJSIMSNKDETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO5/c1-14(2)15(3,4)22-16(21-14)11-5-6-12(18)10(9-11)7-8-20-13(17)19/h5-6,9,18H,7-8H2,1-4H3,(H2,17,19).
What are the key properties of 2-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl carbamate?
2-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl carbamate has a molecular weight of 307.16 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl carbamate is sourced from PubChem (CID 145421053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).