1-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

C16H19NO6 — CID 119257314

IUPAC1-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC(C)(C(=O)O)C2)cc2c1OCCO2
InChIInChI=1S/C16H19NO6/c1-16(15(19)20)3-4-17(9-16)14(18)10-7-11(21-2)13-12(8-10)22-5-6-23-13/h7-8H,3-6,9H2,1-2H3,(H,19,20)
InChIKeyAKAGNBFJRCPNPL-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.40
Rot. Bonds3

About 1-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

1-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119257314) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 1-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119257314
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name1-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC(C)(C(=O)O)C2)cc2c1OCCO2
InChIInChI=1S/C16H19NO6/c1-16(15(19)20)3-4-17(9-16)14(18)10-7-11(21-2)13-12(8-10)22-5-6-23-13/h7-8H,3-6,9H2,1-2H3,(H,19,20)
InChIKeyAKAGNBFJRCPNPL-UHFFFAOYSA-N
XLogP1.40
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119403665
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580584
1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256331
(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020177
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997526
1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166899
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 24643450
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 95127464
5-methoxy-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17394860
1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256273
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067166
(3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125149673

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (CID 119257314) is 1-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is COc1cc(C(=O)N2CCC(C)(C(=O)O)C2)cc2c1OCCO2.
What is the InChIKey of 1-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is AKAGNBFJRCPNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6/c1-16(15(19)20)3-4-17(9-16)14(18)10-7-11(21-2)13-12(8-10)22-5-6-23-13/h7-8H,3-6,9H2,1-2H3,(H,19,20).
What are the key properties of 1-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119257314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).