[(1R)-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]-2-thiophen-3-ylethoxy]boronic acid

C13H18BNO5S — CID 156905167

IUPAC[(1R)-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]-2-thiophen-3-ylethoxy]boronic acid
SMILESO=C(N[C@@H](Cc1ccsc1)OB(O)O)[C@@H]1C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C13H18BNO5S/c16-13(10-6-9-1-2-11(10)19-9)15-12(20-14(17)18)5-8-3-4-21-7-8/h3-4,7,9-12,17-18H,1-2,5-6H2,(H,15,16)/t9-,10-,11+,12-/m1/s1
InChIKeyIOELXJFOLRBJHP-WISYIIOYSA-N
MW311.17 g/mol
LogP0.29
Rot. Bonds6

About [(1R)-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]-2-thiophen-3-ylethoxy]boronic acid

[(1R)-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]-2-thiophen-3-ylethoxy]boronic acid (PubChem CID 156905167) has the molecular formula C13H18BNO5S and a molecular weight of 311.17 g/mol. Its IUPAC name is [(1R)-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]-2-thiophen-3-ylethoxy]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]-2-thiophen-3-ylethoxy]boronic acid
PubChem CID156905167
Molecular FormulaC13H18BNO5S
Molecular Weight311.17 g/mol
Exact Mass311.10
IUPAC Name[(1R)-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]-2-thiophen-3-ylethoxy]boronic acid
SMILESO=C(N[C@@H](Cc1ccsc1)OB(O)O)[C@@H]1C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C13H18BNO5S/c16-13(10-6-9-1-2-11(10)19-9)15-12(20-14(17)18)5-8-3-4-21-7-8/h3-4,7,9-12,17-18H,1-2,5-6H2,(H,15,16)/t9-,10-,11+,12-/m1/s1
InChIKeyIOELXJFOLRBJHP-WISYIIOYSA-N
XLogP0.29
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[1-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-thiophen-3-ylethyl]hydrazine
CID 105221719
N-(2-hydroxy-1-phenylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 110001471
(1R,2S,4R)-N-[(2R)-1-anilinopropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 98787989
(1R,2R,4R)-N-[(1R)-2-[(S)-methylsulfinyl]-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 124733187
[2-(4-methyl-4,5-dihydro-1-benzofuran-3-yl)-1-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)ethyl]boronic acid
CID 142533504
4-[(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)methyl]benzoic acid
CID 119353292
(1R,2S,4R)-N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 124865852
N-[1-(5-benzyl-1,2,4-oxadiazol-3-yl)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 71860907
N-[(2S)-2-hydroxypropyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 130839863
(1R,2R,4R)-N-[(1-benzylimidazol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 129378072
N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 71982590
(1R,2S,4R)-N-[2-(4-methoxyphenyl)-2-methylpropyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 129377795

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]-2-thiophen-3-ylethoxy]boronic acid?
The IUPAC name of [(1R)-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]-2-thiophen-3-ylethoxy]boronic acid (CID 156905167) is [(1R)-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]-2-thiophen-3-ylethoxy]boronic acid.
What is the SMILES notation for [(1R)-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]-2-thiophen-3-ylethoxy]boronic acid?
The canonical SMILES for [(1R)-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]-2-thiophen-3-ylethoxy]boronic acid is O=C(N[C@@H](Cc1ccsc1)OB(O)O)[C@@H]1C[C@H]2CC[C@@H]1O2.
What is the InChIKey of [(1R)-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]-2-thiophen-3-ylethoxy]boronic acid?
The InChIKey is IOELXJFOLRBJHP-WISYIIOYSA-N. The full InChI is InChI=1S/C13H18BNO5S/c16-13(10-6-9-1-2-11(10)19-9)15-12(20-14(17)18)5-8-3-4-21-7-8/h3-4,7,9-12,17-18H,1-2,5-6H2,(H,15,16)/t9-,10-,11+,12-/m1/s1.
What are the key properties of [(1R)-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]-2-thiophen-3-ylethoxy]boronic acid?
[(1R)-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]-2-thiophen-3-ylethoxy]boronic acid has a molecular weight of 311.17 g/mol, XLogP of 0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]-2-thiophen-3-ylethoxy]boronic acid is sourced from PubChem (CID 156905167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).