1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid

C14H15NO5 — CID 43614573

IUPAC1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1cccc2c1OCCO2
InChIInChI=1S/C14H15NO5/c16-13(15-6-2-4-10(15)14(17)18)9-3-1-5-11-12(9)20-8-7-19-11/h1,3,5,10H,2,4,6-8H2,(H,17,18)
InChIKeyHRVAFYMWTKXWLM-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.15
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid

1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 43614573) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID43614573
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1cccc2c1OCCO2
InChIInChI=1S/C14H15NO5/c16-13(15-6-2-4-10(15)14(17)18)9-3-1-5-11-12(9)20-8-7-19-11/h1,3,5,10H,2,4,6-8H2,(H,17,18)
InChIKeyHRVAFYMWTKXWLM-UHFFFAOYSA-N
XLogP1.15
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-5-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61408827
[2-(chloromethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55187995
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 60955013
[2-(3-bromopropyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 80675959
(2R)-1-(2,3-dihydroxybenzoyl)pyrrolidine-2-carboxylic acid
CID 104894003
[2-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 63755916
(3-chloropiperidin-1-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55188169
2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-pyrimidin-4-ylpyrrolidin-1-yl]methanone
CID 125017528
2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid
CID 129341908
(2R)-1-(2-aminobenzoyl)pyrrolidine-2-carboxylic acid
CID 78923013
2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95606100
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2H-tetrazol-5-yl)piperidin-1-yl]methanone
CID 167936088

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid (CID 43614573) is 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)c1cccc2c1OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HRVAFYMWTKXWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c16-13(15-6-2-4-10(15)14(17)18)9-3-1-5-11-12(9)20-8-7-19-11/h1,3,5,10H,2,4,6-8H2,(H,17,18).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid?
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43614573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).