1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid

C15H19NO4 — CID 79383581

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H19NO4/c1-10-12(15(17)18)4-5-16(10)9-11-2-3-13-14(8-11)20-7-6-19-13/h2-3,8,10,12H,4-7,9H2,1H3,(H,17,18)
InChIKeyTVEMIVZBRYQFTL-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.75
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79383581) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79383581
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H19NO4/c1-10-12(15(17)18)4-5-16(10)9-11-2-3-13-14(8-11)20-7-6-19-13/h2-3,8,10,12H,4-7,9H2,1H3,(H,17,18)
InChIKeyTVEMIVZBRYQFTL-UHFFFAOYSA-N
XLogP1.75
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79372329
(2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid
CID 50949555
1-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79382615
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrrolidine-3-carboxylic acid
CID 117022290
1-[[3-(methoxymethyl)phenyl]methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79383252
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65063414
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetic acid
CID 79609676
2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 65068120
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methylpiperidine-4-carboxylic acid
CID 106745447
2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 79370569
(2R,3R)-1-(1-benzofuran-5-ylmethyl)-2-methylpiperidine-3-carboxylic acid
CID 122125043
(2R,3R)-2-methyl-1-[(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 122124688

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid (CID 79383581) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is TVEMIVZBRYQFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10-12(15(17)18)4-5-16(10)9-11-2-3-13-14(8-11)20-7-6-19-13/h2-3,8,10,12H,4-7,9H2,1H3,(H,17,18).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.75, 3 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-benzodioxin-6-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79383581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).