[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl] carbamate

C14H17BN2O5 — CID 174995749

IUPAC[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl] carbamate
SMILESCC1(C)OB(c2ccc3c(OC(N)=O)noc3c2)OC1(C)C
InChIInChI=1S/C14H17BN2O5/c1-13(2)14(3,4)22-15(21-13)8-5-6-9-10(7-8)20-17-11(9)19-12(16)18/h5-7H,1-4H3,(H2,16,18)
InChIKeyNUAJXXJQGZXYJG-UHFFFAOYSA-N
MW304.11 g/mol
LogP1.58
Rot. Bonds2

About [6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl] carbamate

[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl] carbamate (PubChem CID 174995749) has the molecular formula C14H17BN2O5 and a molecular weight of 304.11 g/mol. Its IUPAC name is [6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl] carbamate.

Molecular Properties

Compound Name[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl] carbamate
PubChem CID174995749
Molecular FormulaC14H17BN2O5
Molecular Weight304.11 g/mol
Exact Mass304.12
IUPAC Name[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl] carbamate
SMILESCC1(C)OB(c2ccc3c(OC(N)=O)noc3c2)OC1(C)C
InChIInChI=1S/C14H17BN2O5/c1-13(2)14(3,4)22-15(21-13)8-5-6-9-10(7-8)20-17-11(9)19-12(16)18/h5-7H,1-4H3,(H2,16,18)
InChIKeyNUAJXXJQGZXYJG-UHFFFAOYSA-N
XLogP1.58
TPSA96.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.11
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] carbamate
CID 91484895
[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl] carbamate
CID 175284855
2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 59023064
2-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl carbamate
CID 145421053
N-[(4-methoxyphenyl)methyl]-N-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]methyl]methanesulfonamide
CID 57493901
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
CID 155887529
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
methyl 2-[2-carbamoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate
CID 68673730
3-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylic acid
CID 75487338
ethyl 2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 135393521
[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] propanoate
CID 174986607

Frequently Asked Questions

What is the IUPAC name of [6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl] carbamate?
The IUPAC name of [6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl] carbamate (CID 174995749) is [6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl] carbamate.
What is the SMILES notation for [6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl] carbamate?
The canonical SMILES for [6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl] carbamate is CC1(C)OB(c2ccc3c(OC(N)=O)noc3c2)OC1(C)C.
What is the InChIKey of [6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl] carbamate?
The InChIKey is NUAJXXJQGZXYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BN2O5/c1-13(2)14(3,4)22-15(21-13)8-5-6-9-10(7-8)20-17-11(9)19-12(16)18/h5-7H,1-4H3,(H2,16,18).
What are the key properties of [6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl] carbamate?
[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl] carbamate has a molecular weight of 304.11 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl] carbamate is sourced from PubChem (CID 174995749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).