6-methoxycarbonyl-6-(2-oxoethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid

C12H17NO7 — CID 118960361

IUPAC6-methoxycarbonyl-6-(2-oxoethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCOC(=O)C1(CC=O)CN(C(=O)O)CCC12OCCO2
InChIInChI=1S/C12H17NO7/c1-18-9(15)11(3-5-14)8-13(10(16)17)4-2-12(11)19-6-7-20-12/h5H,2-4,6-8H2,1H3,(H,16,17)
InChIKeyDIQYIUXHASDEQQ-UHFFFAOYSA-N
MW287.27 g/mol
LogP-0.14
Rot. Bonds3

About 6-methoxycarbonyl-6-(2-oxoethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid

6-methoxycarbonyl-6-(2-oxoethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 118960361) has the molecular formula C12H17NO7 and a molecular weight of 287.27 g/mol. Its IUPAC name is 6-methoxycarbonyl-6-(2-oxoethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name6-methoxycarbonyl-6-(2-oxoethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID118960361
Molecular FormulaC12H17NO7
Molecular Weight287.27 g/mol
Exact Mass287.10
IUPAC Name6-methoxycarbonyl-6-(2-oxoethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCOC(=O)C1(CC=O)CN(C(=O)O)CCC12OCCO2
InChIInChI=1S/C12H17NO7/c1-18-9(15)11(3-5-14)8-13(10(16)17)4-2-12(11)19-6-7-20-12/h5H,2-4,6-8H2,1H3,(H,16,17)
InChIKeyDIQYIUXHASDEQQ-UHFFFAOYSA-N
XLogP-0.14
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxycarbonyl-6-(2-oxoethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 6-methoxycarbonyl-6-(2-oxoethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 118960361) is 6-methoxycarbonyl-6-(2-oxoethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 6-methoxycarbonyl-6-(2-oxoethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 6-methoxycarbonyl-6-(2-oxoethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid is COC(=O)C1(CC=O)CN(C(=O)O)CCC12OCCO2.
What is the InChIKey of 6-methoxycarbonyl-6-(2-oxoethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is DIQYIUXHASDEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO7/c1-18-9(15)11(3-5-14)8-13(10(16)17)4-2-12(11)19-6-7-20-12/h5H,2-4,6-8H2,1H3,(H,16,17).
What are the key properties of 6-methoxycarbonyl-6-(2-oxoethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid?
6-methoxycarbonyl-6-(2-oxoethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 287.27 g/mol, XLogP of -0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxycarbonyl-6-(2-oxoethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 118960361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).