3-(thiophen-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C13H14NO4S- — CID 3681927

IUPAC3-(thiophen-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C([O-])C1C2CCC(O2)C1C(=O)NCc1cccs1
InChIInChI=1S/C13H15NO4S/c15-12(14-6-7-2-1-5-19-7)10-8-3-4-9(18-8)11(10)13(16)17/h1-2,5,8-11H,3-4,6H2,(H,14,15)(H,16,17)/p-1
InChIKeyFZABPMAKCGNVOU-UHFFFAOYSA-M
MW280.32 g/mol
LogP-0.09
Rot. Bonds4

About 3-(thiophen-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

3-(thiophen-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 3681927) has the molecular formula C13H14NO4S- and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-(thiophen-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name3-(thiophen-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID3681927
Molecular FormulaC13H14NO4S-
Molecular Weight280.32 g/mol
Exact Mass280.06
IUPAC Name3-(thiophen-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C([O-])C1C2CCC(O2)C1C(=O)NCc1cccs1
InChIInChI=1S/C13H15NO4S/c15-12(14-6-7-2-1-5-19-7)10-8-3-4-9(18-8)11(10)13(16)17/h1-2,5,8-11H,3-4,6H2,(H,14,15)(H,16,17)/p-1
InChIKeyFZABPMAKCGNVOU-UHFFFAOYSA-M
XLogP-0.09
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40635846
(1R,2S,3R,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 11922509
(1S,2R,3S,4R)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6945334
(1S,2S,3S,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18389245
(2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23733422
(1S,4R)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 90472088
2-(2-cyclohexylacetyl)-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide
CID 24869731
N-[2-(thiophen-2-ylmethylamino)ethyl]cyclopropanecarboxamide
CID 75525535
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749
(2R)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 93263831
(1S,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11896543
(3R)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 81123819

Frequently Asked Questions

What is the IUPAC name of 3-(thiophen-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 3-(thiophen-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 3681927) is 3-(thiophen-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 3-(thiophen-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 3-(thiophen-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is O=C([O-])C1C2CCC(O2)C1C(=O)NCc1cccs1.
What is the InChIKey of 3-(thiophen-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FZABPMAKCGNVOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15NO4S/c15-12(14-6-7-2-1-5-19-7)10-8-3-4-9(18-8)11(10)13(16)17/h1-2,5,8-11H,3-4,6H2,(H,14,15)(H,16,17)/p-1.
What are the key properties of 3-(thiophen-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
3-(thiophen-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 280.32 g/mol, XLogP of -0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiophen-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 3681927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).