2-thiomorpholin-4-ylethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C15H21NO4S — CID 168743899

IUPAC2-thiomorpholin-4-ylethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(OCCN1CCSCC1)C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C15H21NO4S/c17-14(19-4-1-16-2-5-21-6-3-16)12-9-7-10-11(8-9)20-15(18)13(10)12/h9-13H,1-8H2
InChIKeyQFCDWOOBTSKWMN-UHFFFAOYSA-N
MW311.40 g/mol
LogP0.78
Rot. Bonds4

About 2-thiomorpholin-4-ylethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

2-thiomorpholin-4-ylethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 168743899) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-thiomorpholin-4-ylethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name2-thiomorpholin-4-ylethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID168743899
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-thiomorpholin-4-ylethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(OCCN1CCSCC1)C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C15H21NO4S/c17-14(19-4-1-16-2-5-21-6-3-16)12-9-7-10-11(8-9)20-15(18)13(10)12/h9-13H,1-8H2
InChIKeyQFCDWOOBTSKWMN-UHFFFAOYSA-N
XLogP0.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-morpholin-4-ylethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 166930158
(2-anilino-2-oxoethyl) (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 11903576
(2-anilino-2-oxoethyl) (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 11903575
(1S,3R,6S,7R,9S)-9-(morpholine-4-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 98532251
[2-(3,5-dimethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 7263840
[2-(4-acetylanilino)-2-oxoethyl] (1R,3S,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124766217
(1S,3R,6S,7R,9S)-N-ethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98484155
[2-(3-chloroanilino)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 3164215
[2-(4-bromo-3,5-dimethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124723667
[2-(2,3-dimethylanilino)-2-oxoethyl] (1R,3R,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 51890912
[2-oxo-2-(4-phenoxyanilino)ethyl] (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 11936239
[2-(2,4-dichloroanilino)-2-oxoethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 11936254

Frequently Asked Questions

What is the IUPAC name of 2-thiomorpholin-4-ylethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 2-thiomorpholin-4-ylethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 168743899) is 2-thiomorpholin-4-ylethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 2-thiomorpholin-4-ylethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 2-thiomorpholin-4-ylethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C(OCCN1CCSCC1)C1C2CC3OC(=O)C1C3C2.
What is the InChIKey of 2-thiomorpholin-4-ylethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is QFCDWOOBTSKWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c17-14(19-4-1-16-2-5-21-6-3-16)12-9-7-10-11(8-9)20-15(18)13(10)12/h9-13H,1-8H2.
What are the key properties of 2-thiomorpholin-4-ylethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
2-thiomorpholin-4-ylethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 311.40 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiomorpholin-4-ylethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 168743899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).