5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid

C16H20N2O5S — CID 74245789

IUPAC5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid
SMILESCOCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1ccc(C(=O)O)s1)C2
InChIInChI=1S/C16H20N2O5S/c1-23-7-6-18-11-3-2-10(14(18)19)8-17(9-11)15(20)12-4-5-13(24-12)16(21)22/h4-5,10-11H,2-3,6-9H2,1H3,(H,21,22)/t10-,11+/m0/s1
InChIKeyDVMBEIFPYHXKLK-WDEREUQCSA-N
MW352.41 g/mol
LogP1.16
Rot. Bonds5

About 5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid

5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid (PubChem CID 74245789) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is 5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid
PubChem CID74245789
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid
SMILESCOCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1ccc(C(=O)O)s1)C2
InChIInChI=1S/C16H20N2O5S/c1-23-7-6-18-11-3-2-10(14(18)19)8-17(9-11)15(20)12-4-5-13(24-12)16(21)22/h4-5,10-11H,2-3,6-9H2,1H3,(H,21,22)/t10-,11+/m0/s1
InChIKeyDVMBEIFPYHXKLK-WDEREUQCSA-N
XLogP1.16
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,5S)-6-(2-methoxyethyl)-3-(5-methyl-1H-imidazole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133134120
(1S,5R)-3-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74230137
(1R,5S)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111863
(1S,5R)-6-(2-methoxyethyl)-3-(2-methoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70781896
(1R,5S)-6-(2-methoxyethyl)-3-[2-(4-methylsulfanylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111774
(1S,5R)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74231868
(1R,5S)-6-(2-methoxyethyl)-3-(3-pyrazol-1-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133138153
(1R,5S)-3-(5-ethylsulfanylthiophene-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133129092
(1S,5R)-6-benzyl-3-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70750226
(1S,5R)-6-(2-methoxyethyl)-3-[2-(2-methylphenyl)sulfanylacetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70746922
(1R,5S)-6-(2-methoxyethyl)-3-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133118139
(1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74232082

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid (CID 74245789) is 5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid is COCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1ccc(C(=O)O)s1)C2.
What is the InChIKey of 5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid?
The InChIKey is DVMBEIFPYHXKLK-WDEREUQCSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-23-7-6-18-11-3-2-10(14(18)19)8-17(9-11)15(20)12-4-5-13(24-12)16(21)22/h4-5,10-11H,2-3,6-9H2,1H3,(H,21,22)/t10-,11+/m0/s1.
What are the key properties of 5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid?
5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid has a molecular weight of 352.41 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 74245789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).