methyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate

C18H28BNO6S — CID 177195823

IUPACmethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(CNC(=O)OC(C)(C)C)s1
InChIInChI=1S/C18H28BNO6S/c1-16(2,3)24-15(22)20-10-13-11(9-12(27-13)14(21)23-8)19-25-17(4,5)18(6,7)26-19/h9H,10H2,1-8H3,(H,20,22)
InChIKeyQOXZPBQBSIOADE-UHFFFAOYSA-N
MW397.30 g/mol
LogP2.86
Rot. Bonds4

About methyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate

methyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate (PubChem CID 177195823) has the molecular formula C18H28BNO6S and a molecular weight of 397.30 g/mol. Its IUPAC name is methyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
PubChem CID177195823
Molecular FormulaC18H28BNO6S
Molecular Weight397.30 g/mol
Exact Mass397.17
IUPAC Namemethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(CNC(=O)OC(C)(C)C)s1
InChIInChI=1S/C18H28BNO6S/c1-16(2,3)24-15(22)20-10-13-11(9-12(27-13)14(21)23-8)19-25-17(4,5)18(6,7)26-19/h9H,10H2,1-8H3,(H,20,22)
InChIKeyQOXZPBQBSIOADE-UHFFFAOYSA-N
XLogP2.86
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate with MolForge

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Related Compounds

tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219171
tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]carbamate
CID 140797500
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate
CID 123568936
tert-butyl N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 66980292
tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]carbamate
CID 130115059
tert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate
CID 162438360
tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate
CID 123924545
3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate
CID 154704853
tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenoxy]ethyl]carbamate
CID 146026892
tert-butyl N-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate
CID 68791589
methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]thiophene-2-carboxylate
CID 158312026

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate (CID 177195823) is methyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate is COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(CNC(=O)OC(C)(C)C)s1.
What is the InChIKey of methyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The InChIKey is QOXZPBQBSIOADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BNO6S/c1-16(2,3)24-15(22)20-10-13-11(9-12(27-13)14(21)23-8)19-25-17(4,5)18(6,7)26-19/h9H,10H2,1-8H3,(H,20,22).
What are the key properties of methyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
methyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate has a molecular weight of 397.30 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 177195823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).