tert-butyl-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethyl]carbamic acid

C14H20BNO4 — CID 71008717

IUPACtert-butyl-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethyl]carbamic acid
SMILESCC(c1ccc2c(c1)B(O)OC2)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H20BNO4/c1-9(16(13(17)18)14(2,3)4)10-5-6-11-8-20-15(19)12(11)7-10/h5-7,9,19H,8H2,1-4H3,(H,17,18)
InChIKeyDZTTYNYMAUPDJN-UHFFFAOYSA-N
MW277.13 g/mol
LogP1.74
Rot. Bonds2

About tert-butyl-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethyl]carbamic acid

tert-butyl-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethyl]carbamic acid (PubChem CID 71008717) has the molecular formula C14H20BNO4 and a molecular weight of 277.13 g/mol. Its IUPAC name is tert-butyl-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethyl]carbamic acid
PubChem CID71008717
Molecular FormulaC14H20BNO4
Molecular Weight277.13 g/mol
Exact Mass277.15
IUPAC Nametert-butyl-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethyl]carbamic acid
SMILESCC(c1ccc2c(c1)B(O)OC2)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H20BNO4/c1-9(16(13(17)18)14(2,3)4)10-5-6-11-8-20-15(19)12(11)7-10/h5-7,9,19H,8H2,1-4H3,(H,17,18)
InChIKeyDZTTYNYMAUPDJN-UHFFFAOYSA-N
XLogP1.74
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.13
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 tert-butyl-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethyl]carbamic acid?
The IUPAC name of tert-butyl-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethyl]carbamic acid (CID 71008717) is tert-butyl-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethyl]carbamic acid is CC(c1ccc2c(c1)B(O)OC2)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethyl]carbamic acid?
The InChIKey is DZTTYNYMAUPDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO4/c1-9(16(13(17)18)14(2,3)4)10-5-6-11-8-20-15(19)12(11)7-10/h5-7,9,19H,8H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethyl]carbamic acid?
tert-butyl-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethyl]carbamic acid has a molecular weight of 277.13 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethyl]carbamic acid is sourced from PubChem (CID 71008717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).