1-(1,4-dioxane-2-carbonyl)pyrrolidine-3-carboxylic acid

C10H15NO5 — CID 63031794

IUPAC1-(1,4-dioxane-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C2COCCO2)C1
InChIInChI=1S/C10H15NO5/c12-9(8-6-15-3-4-16-8)11-2-1-7(5-11)10(13)14/h7-8H,1-6H2,(H,13,14)
InChIKeyFLQUCISLTKGBDV-UHFFFAOYSA-N
MW229.23 g/mol
LogP-0.67
Rot. Bonds2

About 1-(1,4-dioxane-2-carbonyl)pyrrolidine-3-carboxylic acid

1-(1,4-dioxane-2-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 63031794) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is 1-(1,4-dioxane-2-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,4-dioxane-2-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID63031794
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name1-(1,4-dioxane-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C2COCCO2)C1
InChIInChI=1S/C10H15NO5/c12-9(8-6-15-3-4-16-8)11-2-1-7(5-11)10(13)14/h7-8H,1-6H2,(H,13,14)
InChIKeyFLQUCISLTKGBDV-UHFFFAOYSA-N
XLogP-0.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(1,4-dioxane-2-carbonyl)piperidine-3-carboxylic acid
CID 81125447
(3R)-1-[(3R)-oxolane-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 94917604
[3-(2-aminoethyl)pyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone
CID 114802188
[3-(2-bromoethyl)pyrrolidin-1-yl]-(1,4-dioxan-2-yl)methanone
CID 114801433
(3S)-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylic acid
CID 42257273
[3-(chloromethyl)piperidin-1-yl]-(1,4-dioxan-2-yl)methanone
CID 63393242
[(2R)-1,4-dioxan-2-yl]-[(1S,6S)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone
CID 124856634
1,4-dioxan-2-yl-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 71868728
(3R)-1-(oxolane-3-carbonyl)piperidine-3-carboxylic acid
CID 81118874
1-(2-methyloxolane-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 79750690
(3S)-1-(oxane-3-carbonyl)piperidine-3-carboxylic acid
CID 81125597
[2-(bromomethyl)morpholin-4-yl]-(1,4-dioxan-2-yl)methanone
CID 81211074

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxane-2-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1,4-dioxane-2-carbonyl)pyrrolidine-3-carboxylic acid (CID 63031794) is 1-(1,4-dioxane-2-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,4-dioxane-2-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1,4-dioxane-2-carbonyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)C2COCCO2)C1.
What is the InChIKey of 1-(1,4-dioxane-2-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FLQUCISLTKGBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5/c12-9(8-6-15-3-4-16-8)11-2-1-7(5-11)10(13)14/h7-8H,1-6H2,(H,13,14).
What are the key properties of 1-(1,4-dioxane-2-carbonyl)pyrrolidine-3-carboxylic acid?
1-(1,4-dioxane-2-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 229.23 g/mol, XLogP of -0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxane-2-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63031794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).