[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid

C10H16BNO4S — CID 46738981

IUPAC[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(B(O)O)s1
InChIInChI=1S/C10H16BNO4S/c1-10(2,3)16-9(13)12-6-7-4-5-8(17-7)11(14)15/h4-5,14-15H,6H2,1-3H3,(H,12,13)
InChIKeyLCYICDNCCZCYQI-UHFFFAOYSA-N
MW257.12 g/mol
LogP0.45
Rot. Bonds3

About [5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid

[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid (PubChem CID 46738981) has the molecular formula C10H16BNO4S and a molecular weight of 257.12 g/mol. Its IUPAC name is [5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid.

Molecular Properties

Compound Name[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid
PubChem CID46738981
Molecular FormulaC10H16BNO4S
Molecular Weight257.12 g/mol
Exact Mass257.09
IUPAC Name[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(B(O)O)s1
InChIInChI=1S/C10H16BNO4S/c1-10(2,3)16-9(13)12-6-7-4-5-8(17-7)11(14)15/h4-5,14-15H,6H2,1-3H3,(H,12,13)
InChIKeyLCYICDNCCZCYQI-UHFFFAOYSA-N
XLogP0.45
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Thiophen-2-ylmethyl-carbamic acid tert-butyl ester
CID 4935536
tert-Butyl ((5-bromothiophen-2-yl)methyl)carbamate
CID 2779810
(2-methyl-3-oxobutan-2-yl) N-(thiophen-2-ylmethyl)carbamate
CID 2799233
tert-butyl N-methyl-N-(thiophen-2-ylmethyl)carbamate
CID 63790264
tert-butyl N-[(3-fluorothiophen-2-yl)methyl]carbamate
CID 130358243
Ethyl (thiophen-2-ylmethyl)carbamate
CID 235154
tert-butyl N-[cyano(thiophen-2-yl)methyl]carbamate
CID 11333876
tert-butyl N-[(2-prop-2-enylthiophen-3-yl)methyl]carbamate
CID 72695914
tert-butyl N-[thiophen-2-yl(tributylstannyl)methyl]carbamate
CID 134944576
tert-butyl N-[(1S)-1-thiophen-2-ylbutyl]carbamate
CID 134949716
tert-butyl N-[(E)-3-(5-methylthiophen-2-yl)prop-2-enyl]carbamate
CID 176429334
2,2,2-trifluoroethyl N-[(5-methylthiophen-2-yl)methyl]carbamate
CID 45835091

Frequently Asked Questions

What is the IUPAC name of [5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid?
The IUPAC name of [5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid (CID 46738981) is [5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid.
What is the SMILES notation for [5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid?
The canonical SMILES for [5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid is CC(C)(C)OC(=O)NCc1ccc(B(O)O)s1.
What is the InChIKey of [5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid?
The InChIKey is LCYICDNCCZCYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BNO4S/c1-10(2,3)16-9(13)12-6-7-4-5-8(17-7)11(14)15/h4-5,14-15H,6H2,1-3H3,(H,12,13).
What are the key properties of [5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid?
[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid has a molecular weight of 257.12 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid is sourced from PubChem (CID 46738981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).