1,9-dioxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid

C8H11NO4 — CID 165477857

IUPAC1,9-dioxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
SMILESO=C(O)C1=NOC2(CCCOC2)C1
InChIInChI=1S/C8H11NO4/c10-7(11)6-4-8(13-9-6)2-1-3-12-5-8/h1-5H2,(H,10,11)
InChIKeyMBLQFNUVYCPOQC-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.40
Rot. Bonds1

About 1,9-dioxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid

1,9-dioxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid (PubChem CID 165477857) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 1,9-dioxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name1,9-dioxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
PubChem CID165477857
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name1,9-dioxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
SMILESO=C(O)C1=NOC2(CCCOC2)C1
InChIInChI=1S/C8H11NO4/c10-7(11)6-4-8(13-9-6)2-1-3-12-5-8/h1-5H2,(H,10,11)
InChIKeyMBLQFNUVYCPOQC-UHFFFAOYSA-N
XLogP0.40
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,9-dioxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
The IUPAC name of 1,9-dioxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid (CID 165477857) is 1,9-dioxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid.
What is the SMILES notation for 1,9-dioxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
The canonical SMILES for 1,9-dioxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid is O=C(O)C1=NOC2(CCCOC2)C1.
What is the InChIKey of 1,9-dioxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
The InChIKey is MBLQFNUVYCPOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c10-7(11)6-4-8(13-9-6)2-1-3-12-5-8/h1-5H2,(H,10,11).
What are the key properties of 1,9-dioxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
1,9-dioxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid has a molecular weight of 185.18 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dioxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid is sourced from PubChem (CID 165477857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).