(8S)-7-(4-methoxy-2-methyl-4-oxobutanoyl)-1,2-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

C13H19NO7 — CID 88753146

IUPAC(8S)-7-(4-methoxy-2-methyl-4-oxobutanoyl)-1,2-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCOC(=O)CC(C)C(=O)N1CC2(CCOO2)C[C@H]1C(=O)O
InChIInChI=1S/C13H19NO7/c1-8(5-10(15)19-2)11(16)14-7-13(3-4-20-21-13)6-9(14)12(17)18/h8-9H,3-7H2,1-2H3,(H,17,18)/t8?,9-,13?/m0/s1
InChIKeyLDTKMKZLPCFQJQ-JVVWGOMOSA-N
MW301.30 g/mol
LogP-0.04
Rot. Bonds4

About (8S)-7-(4-methoxy-2-methyl-4-oxobutanoyl)-1,2-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

(8S)-7-(4-methoxy-2-methyl-4-oxobutanoyl)-1,2-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 88753146) has the molecular formula C13H19NO7 and a molecular weight of 301.30 g/mol. Its IUPAC name is (8S)-7-(4-methoxy-2-methyl-4-oxobutanoyl)-1,2-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-7-(4-methoxy-2-methyl-4-oxobutanoyl)-1,2-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID88753146
Molecular FormulaC13H19NO7
Molecular Weight301.30 g/mol
Exact Mass301.12
IUPAC Name(8S)-7-(4-methoxy-2-methyl-4-oxobutanoyl)-1,2-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCOC(=O)CC(C)C(=O)N1CC2(CCOO2)C[C@H]1C(=O)O
InChIInChI=1S/C13H19NO7/c1-8(5-10(15)19-2)11(16)14-7-13(3-4-20-21-13)6-9(14)12(17)18/h8-9H,3-7H2,1-2H3,(H,17,18)/t8?,9-,13?/m0/s1
InChIKeyLDTKMKZLPCFQJQ-JVVWGOMOSA-N
XLogP-0.04
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-7-(4-methoxy-2-methyl-4-oxobutanoyl)-1,2-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (8S)-7-(4-methoxy-2-methyl-4-oxobutanoyl)-1,2-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 88753146) is (8S)-7-(4-methoxy-2-methyl-4-oxobutanoyl)-1,2-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (8S)-7-(4-methoxy-2-methyl-4-oxobutanoyl)-1,2-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (8S)-7-(4-methoxy-2-methyl-4-oxobutanoyl)-1,2-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is COC(=O)CC(C)C(=O)N1CC2(CCOO2)C[C@H]1C(=O)O.
What is the InChIKey of (8S)-7-(4-methoxy-2-methyl-4-oxobutanoyl)-1,2-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is LDTKMKZLPCFQJQ-JVVWGOMOSA-N. The full InChI is InChI=1S/C13H19NO7/c1-8(5-10(15)19-2)11(16)14-7-13(3-4-20-21-13)6-9(14)12(17)18/h8-9H,3-7H2,1-2H3,(H,17,18)/t8?,9-,13?/m0/s1.
What are the key properties of (8S)-7-(4-methoxy-2-methyl-4-oxobutanoyl)-1,2-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
(8S)-7-(4-methoxy-2-methyl-4-oxobutanoyl)-1,2-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 301.30 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-(4-methoxy-2-methyl-4-oxobutanoyl)-1,2-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 88753146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).