(2,3-dihydroxy-2,3-dimethylbutoxy)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]borinic acid

C14H28BNO6 — CID 141116725

IUPAC(2,3-dihydroxy-2,3-dimethylbutoxy)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]borinic acid
SMILESCC(C)(C)OC(=O)NCC=CB(O)OCC(C)(O)C(C)(C)O
InChIInChI=1S/C14H28BNO6/c1-12(2,3)22-11(17)16-9-7-8-15(20)21-10-14(6,19)13(4,5)18/h7-8,18-20H,9-10H2,1-6H3,(H,16,17)
InChIKeyIEZNELAEGYWBFL-UHFFFAOYSA-N
MW317.19 g/mol
LogP0.63
Rot. Bonds7

About (2,3-dihydroxy-2,3-dimethylbutoxy)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]borinic acid

(2,3-dihydroxy-2,3-dimethylbutoxy)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]borinic acid (PubChem CID 141116725) has the molecular formula C14H28BNO6 and a molecular weight of 317.19 g/mol. Its IUPAC name is (2,3-dihydroxy-2,3-dimethylbutoxy)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]borinic acid.

Molecular Properties

Compound Name(2,3-dihydroxy-2,3-dimethylbutoxy)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]borinic acid
PubChem CID141116725
Molecular FormulaC14H28BNO6
Molecular Weight317.19 g/mol
Exact Mass317.20
IUPAC Name(2,3-dihydroxy-2,3-dimethylbutoxy)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]borinic acid
SMILESCC(C)(C)OC(=O)NCC=CB(O)OCC(C)(O)C(C)(C)O
InChIInChI=1S/C14H28BNO6/c1-12(2,3)22-11(17)16-9-7-8-15(20)21-10-14(6,19)13(4,5)18/h7-8,18-20H,9-10H2,1-6H3,(H,16,17)
InChIKeyIEZNELAEGYWBFL-UHFFFAOYSA-N
XLogP0.63
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-penta-2,4-dienylcarbamate
CID 54438753
tert-butyl N-(3-bromoprop-2-enyl)carbamate
CID 173240519
tert-butyl N-[(E)-4-oxobut-2-enyl]carbamate
CID 131235306
tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate
CID 18947920
tert-butyl N-(3-trimethylsilylprop-2-enyl)carbamate
CID 85157761
tert-butyl N-[(Z)-5-aminopent-2-enyl]carbamate
CID 140618813
tert-butyl N-[(E)-4-[(3-hydroxy-3-methylbutan-2-yl)amino]but-2-enyl]carbamate
CID 107253172
tert-butyl N-[3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]carbamate
CID 169467729
tert-butyl N-[(2E)-6-methylhepta-2,4-dienyl]carbamate
CID 135038852
cesium 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 23698633
tert-butyl N-[(E)-4-(oxan-4-ylmethylamino)but-2-enyl]carbamate
CID 107253288
tert-butyl N-[(E)-4-(cyclobutylamino)but-2-enyl]carbamate
CID 107253047

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxy-2,3-dimethylbutoxy)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]borinic acid?
The IUPAC name of (2,3-dihydroxy-2,3-dimethylbutoxy)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]borinic acid (CID 141116725) is (2,3-dihydroxy-2,3-dimethylbutoxy)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]borinic acid.
What is the SMILES notation for (2,3-dihydroxy-2,3-dimethylbutoxy)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]borinic acid?
The canonical SMILES for (2,3-dihydroxy-2,3-dimethylbutoxy)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]borinic acid is CC(C)(C)OC(=O)NCC=CB(O)OCC(C)(O)C(C)(C)O.
What is the InChIKey of (2,3-dihydroxy-2,3-dimethylbutoxy)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]borinic acid?
The InChIKey is IEZNELAEGYWBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28BNO6/c1-12(2,3)22-11(17)16-9-7-8-15(20)21-10-14(6,19)13(4,5)18/h7-8,18-20H,9-10H2,1-6H3,(H,16,17).
What are the key properties of (2,3-dihydroxy-2,3-dimethylbutoxy)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]borinic acid?
(2,3-dihydroxy-2,3-dimethylbutoxy)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]borinic acid has a molecular weight of 317.19 g/mol, XLogP of 0.63, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxy-2,3-dimethylbutoxy)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]borinic acid is sourced from PubChem (CID 141116725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).