8-methoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylic acid

C9H13NO6 — CID 90158552

IUPAC8-methoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylic acid
SMILESCOC(=O)C1CC2(CN1C(=O)O)OCCO2
InChIInChI=1S/C9H13NO6/c1-14-7(11)6-4-9(15-2-3-16-9)5-10(6)8(12)13/h6H,2-5H2,1H3,(H,12,13)
InChIKeyZYUJQSDISLZPEW-UHFFFAOYSA-N
MW231.20 g/mol
LogP-0.35
Rot. Bonds1

About 8-methoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylic acid

8-methoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylic acid (PubChem CID 90158552) has the molecular formula C9H13NO6 and a molecular weight of 231.20 g/mol. Its IUPAC name is 8-methoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylic acid.

Molecular Properties

Compound Name8-methoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylic acid
PubChem CID90158552
Molecular FormulaC9H13NO6
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name8-methoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylic acid
SMILESCOC(=O)C1CC2(CN1C(=O)O)OCCO2
InChIInChI=1S/C9H13NO6/c1-14-7(11)6-4-9(15-2-3-16-9)5-10(6)8(12)13/h6H,2-5H2,1H3,(H,12,13)
InChIKeyZYUJQSDISLZPEW-UHFFFAOYSA-N
XLogP-0.35
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-methoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylic acid?
The IUPAC name of 8-methoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylic acid (CID 90158552) is 8-methoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylic acid.
What is the SMILES notation for 8-methoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylic acid?
The canonical SMILES for 8-methoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylic acid is COC(=O)C1CC2(CN1C(=O)O)OCCO2.
What is the InChIKey of 8-methoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylic acid?
The InChIKey is ZYUJQSDISLZPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO6/c1-14-7(11)6-4-9(15-2-3-16-9)5-10(6)8(12)13/h6H,2-5H2,1H3,(H,12,13).
What are the key properties of 8-methoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylic acid?
8-methoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylic acid has a molecular weight of 231.20 g/mol, XLogP of -0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylic acid is sourced from PubChem (CID 90158552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).