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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Related Compounds

1,4-Dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid, 7-(3-mercapto-2-methyl-1-oxopropyl)-, [S-(R*,R*)]-
CID 12821193
(8S)-7-(2-methyl-3-sulfanylpropanoyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 12821192
N-(methoxycarbonyl)-trans-4-hydroxy-L-proline methyl ester
CID 10375601
(2R,4S)-1-acetyl-4-methoxypyrrolidine-2-carboxylic acid
CID 28170221
3-Fluoro-4-methoxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 90159786
(2S,4R)-1-acetyl-4-acetyloxypyrrolidine-2-carboxylic acid
CID 11680104
(2S,4S)-4-acetyloxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 91605999
trans-4-(1-Oxobutoxy)-1-(1-oxobutyl)-L-proline
CID 56843171
1-Butanoyl-4-butanoyloxypyrrolidine-2-carboxylic acid
CID 76419448
(2S)-1-butanoyl-4-butanoyloxypyrrolidine-2-carboxylic acid
CID 139597884
(8S)-7-(2,2,2-trifluoroacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 165915034
(8R)-7-(2,2,2-trifluoroacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 167734925

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).