5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)thiophene-2-carboxylic acid

C16H21NO4S — CID 120695829

IUPAC5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CCOC3(CCCCCC3)C2)s1
InChIInChI=1S/C16H21NO4S/c18-14(12-5-6-13(22-12)15(19)20)17-9-10-21-16(11-17)7-3-1-2-4-8-16/h5-6H,1-4,7-11H2,(H,19,20)
InChIKeyQJBPMBCXYHCAFM-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.01
Rot. Bonds2

About 5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)thiophene-2-carboxylic acid

5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)thiophene-2-carboxylic acid (PubChem CID 120695829) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)thiophene-2-carboxylic acid
PubChem CID120695829
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CCOC3(CCCCCC3)C2)s1
InChIInChI=1S/C16H21NO4S/c18-14(12-5-6-13(22-12)15(19)20)17-9-10-21-16(11-17)7-3-1-2-4-8-16/h5-6H,1-4,7-11H2,(H,19,20)
InChIKeyQJBPMBCXYHCAFM-UHFFFAOYSA-N
XLogP3.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-oxa-9-azaspiro[4.5]decan-9-yl-(2-phenyl-1,3-thiazol-5-yl)methanone
CID 71847415
6-oxa-9-azaspiro[4.5]decan-9-yl-(2-phenylpyrimidin-5-yl)methanone
CID 71968472
(4-methyl-1H-pyrazol-5-yl)-(1-oxa-4-azaspiro[5.5]undecan-4-yl)methanone
CID 122159663
(1-hydroxy-6-sulfanylidene-2-pyridinyl)-(1-oxa-4-azaspiro[5.5]undecan-4-yl)methanone
CID 122134886
1H-indol-5-yl(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone
CID 91767064
6-oxa-9-azaspiro[4.5]decan-9-yl(pyridin-3-yl)methanone
CID 97232335
(4-chloro-2-hydroxyphenyl)-(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone
CID 90648268
2-(5-oxa-8-azaspiro[3.5]nonane-8-carbonyl)pyridine-4-carboxylic acid
CID 122056337
(2-hydroxy-3-nitrophenyl)-(1-oxa-4-azaspiro[5.6]dodecan-4-yl)methanone
CID 99717540
[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-(1-oxa-4-azaspiro[5.5]undecan-4-yl)methanone
CID 139004488
5-(3,4-dihydroxypyrrolidine-1-carbonyl)thiophene-2-carboxylic acid
CID 106670963
1-oxa-8-azaspiro[4.5]decan-8-yl-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone
CID 95525281

Frequently Asked Questions

What is the IUPAC name of 5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)thiophene-2-carboxylic acid (CID 120695829) is 5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)thiophene-2-carboxylic acid is O=C(O)c1ccc(C(=O)N2CCOC3(CCCCCC3)C2)s1.
What is the InChIKey of 5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)thiophene-2-carboxylic acid?
The InChIKey is QJBPMBCXYHCAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c18-14(12-5-6-13(22-12)15(19)20)17-9-10-21-16(11-17)7-3-1-2-4-8-16/h5-6H,1-4,7-11H2,(H,19,20).
What are the key properties of 5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)thiophene-2-carboxylic acid?
5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)thiophene-2-carboxylic acid has a molecular weight of 323.41 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 120695829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).