2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid

C15H19NO4 — CID 43803405

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid
SMILESCC(C(=O)O)(c1ccc2c(c1)OCCO2)N1CCCC1
InChIInChI=1S/C15H19NO4/c1-15(14(17)18,16-6-2-3-7-16)11-4-5-12-13(10-11)20-9-8-19-12/h4-5,10H,2-3,6-9H2,1H3,(H,17,18)
InChIKeyCGOIKTVOTZUPQW-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.85
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid (PubChem CID 43803405) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid
PubChem CID43803405
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid
SMILESCC(C(=O)O)(c1ccc2c(c1)OCCO2)N1CCCC1
InChIInChI=1S/C15H19NO4/c1-15(14(17)18,16-6-2-3-7-16)11-4-5-12-13(10-11)20-9-8-19-12/h4-5,10H,2-3,6-9H2,1H3,(H,17,18)
InChIKeyCGOIKTVOTZUPQW-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803470
2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylpropanoic acid
CID 60965033
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid
CID 62395413
2-(1,3-benzodioxol-5-yl)-2-(1,4-diazepan-1-yl)propanamide
CID 60997169
3-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-2-oxobutanoic acid
CID 59570500
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[formyl(methyl)amino]propanoic acid
CID 63689259
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylbutan-2-ol
CID 144811723
2-[acetyl(methyl)amino]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 63701933
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 113197977
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 171797905
2-[acetyl(ethyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 63702442

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid (CID 43803405) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid is CC(C(=O)O)(c1ccc2c(c1)OCCO2)N1CCCC1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid?
The InChIKey is CGOIKTVOTZUPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(14(17)18,16-6-2-3-7-16)11-4-5-12-13(10-11)20-9-8-19-12/h4-5,10H,2-3,6-9H2,1H3,(H,17,18).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid is sourced from PubChem (CID 43803405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).