[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxyphenyl]boronic acid

C14H20BNO6 — CID 67270338

IUPAC[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxyphenyl]boronic acid
SMILESCCC(=O)Oc1c(NC(=O)OC(C)(C)C)cccc1B(O)O
InChIInChI=1S/C14H20BNO6/c1-5-11(17)21-12-9(15(19)20)7-6-8-10(12)16-13(18)22-14(2,3)4/h6-8,19-20H,5H2,1-4H3,(H,16,18)
InChIKeyXECVLECGLLBWNM-UHFFFAOYSA-N
MW309.13 g/mol
LogP1.03
Rot. Bonds4

About [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxyphenyl]boronic acid

[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxyphenyl]boronic acid (PubChem CID 67270338) has the molecular formula C14H20BNO6 and a molecular weight of 309.13 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxyphenyl]boronic acid
PubChem CID67270338
Molecular FormulaC14H20BNO6
Molecular Weight309.13 g/mol
Exact Mass309.14
IUPAC Name[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxyphenyl]boronic acid
SMILESCCC(=O)Oc1c(NC(=O)OC(C)(C)C)cccc1B(O)O
InChIInChI=1S/C14H20BNO6/c1-5-11(17)21-12-9(15(19)20)7-6-8-10(12)16-13(18)22-14(2,3)4/h6-8,19-20H,5H2,1-4H3,(H,16,18)
InChIKeyXECVLECGLLBWNM-UHFFFAOYSA-N
XLogP1.03
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenoxyphenyl] propanoate
CID 175485903
[2-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] propanoate
CID 175395616
[2-(4-aminophenoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] butanoate
CID 69163314
tert-butyl N-(3-fluoro-2-methoxyphenyl)carbamate
CID 121232357
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-(1-benzothiophen-4-yl)carbamate
CID 18542532
N,N-diethylethanamine;5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-sulfonic acid
CID 11441667
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophene-2-carboxylate
CID 142499829
tert-butyl N-(2-methyl-3-sulfamoylphenyl)carbamate
CID 65142606
tert-butyl N-[2-(hydroxymethyl)-3-methylphenyl]carbamate
CID 14368463
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxybenzoic acid
CID 22341898
tert-butyl N-[3-[2-(dimethylamino)-2-oxoethyl]-2-methoxyphenyl]carbamate
CID 167266134

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxyphenyl]boronic acid?
The IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxyphenyl]boronic acid (CID 67270338) is [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxyphenyl]boronic acid.
What is the SMILES notation for [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxyphenyl]boronic acid?
The canonical SMILES for [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxyphenyl]boronic acid is CCC(=O)Oc1c(NC(=O)OC(C)(C)C)cccc1B(O)O.
What is the InChIKey of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxyphenyl]boronic acid?
The InChIKey is XECVLECGLLBWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO6/c1-5-11(17)21-12-9(15(19)20)7-6-8-10(12)16-13(18)22-14(2,3)4/h6-8,19-20H,5H2,1-4H3,(H,16,18).
What are the key properties of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxyphenyl]boronic acid?
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxyphenyl]boronic acid has a molecular weight of 309.13 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxyphenyl]boronic acid is sourced from PubChem (CID 67270338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).