2-[1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidin-2-yl]-4-(diethylamino)butanoic acid

C20H28N2O6 — CID 19011722

IUPAC2-[1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidin-2-yl]-4-(diethylamino)butanoic acid
SMILESCCN(CC)CCC(C(=O)O)C1CC(O)CN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H28N2O6/c1-3-21(4-2)8-7-15(20(25)26)16-10-14(23)11-22(16)19(24)13-5-6-17-18(9-13)28-12-27-17/h5-6,9,14-16,23H,3-4,7-8,10-12H2,1-2H3,(H,25,26)
InChIKeyBWRJWKUIHOWRNQ-UHFFFAOYSA-N
MW392.45 g/mol
LogP1.42
Rot. Bonds8

About 2-[1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidin-2-yl]-4-(diethylamino)butanoic acid

2-[1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidin-2-yl]-4-(diethylamino)butanoic acid (PubChem CID 19011722) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidin-2-yl]-4-(diethylamino)butanoic acid.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidin-2-yl]-4-(diethylamino)butanoic acid
PubChem CID19011722
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name2-[1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidin-2-yl]-4-(diethylamino)butanoic acid
SMILESCCN(CC)CCC(C(=O)O)C1CC(O)CN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H28N2O6/c1-3-21(4-2)8-7-15(20(25)26)16-10-14(23)11-22(16)19(24)13-5-6-17-18(9-13)28-12-27-17/h5-6,9,14-16,23H,3-4,7-8,10-12H2,1-2H3,(H,25,26)
InChIKeyBWRJWKUIHOWRNQ-UHFFFAOYSA-N
XLogP1.42
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzodioxol-5-yl-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66052960
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498
1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-hydroxypyrrolidine-2-carboxamide
CID 19011705
1,3-benzodioxol-5-yl-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone
CID 142326717
(4S)-3-(1,3-benzodioxole-5-carbonyl)-N,N-diethyl-1,3-thiazolidine-4-carboxamide
CID 95159280
(5S)-4-(1,3-benzodioxole-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96574586
(4R)-3-(1,3-benzodioxole-5-carbonyl)-N,N-diethyl-1,3-thiazolidine-4-carboxamide
CID 95159279
1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol
CID 13284319
1,3-benzodioxol-5-yl-(2,5-dimethylpiperazin-1-yl)methanone
CID 64980042
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-methylbutan-1-one
CID 42896626
1,3-benzodioxol-5-yl-(1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 70754766
(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 94045971

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidin-2-yl]-4-(diethylamino)butanoic acid?
The IUPAC name of 2-[1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidin-2-yl]-4-(diethylamino)butanoic acid (CID 19011722) is 2-[1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidin-2-yl]-4-(diethylamino)butanoic acid.
What is the SMILES notation for 2-[1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidin-2-yl]-4-(diethylamino)butanoic acid?
The canonical SMILES for 2-[1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidin-2-yl]-4-(diethylamino)butanoic acid is CCN(CC)CCC(C(=O)O)C1CC(O)CN1C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidin-2-yl]-4-(diethylamino)butanoic acid?
The InChIKey is BWRJWKUIHOWRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-3-21(4-2)8-7-15(20(25)26)16-10-14(23)11-22(16)19(24)13-5-6-17-18(9-13)28-12-27-17/h5-6,9,14-16,23H,3-4,7-8,10-12H2,1-2H3,(H,25,26).
What are the key properties of 2-[1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidin-2-yl]-4-(diethylamino)butanoic acid?
2-[1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidin-2-yl]-4-(diethylamino)butanoic acid has a molecular weight of 392.45 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypyrrolidin-2-yl]-4-(diethylamino)butanoic acid is sourced from PubChem (CID 19011722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).