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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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).