2-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid

C33H38N2O6 — CID 175720921

IUPAC2-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCOc1ccc(C2(c3ccc4c(c3)OCO4)C(C(=O)O)CCN2CC(=O)Nc2c(CC)cccc2CC)cc1
InChIInChI=1S/C33H38N2O6/c1-4-18-39-26-13-10-24(11-14-26)33(25-12-15-28-29(19-25)41-21-40-28)27(32(37)38)16-17-35(33)20-30(36)34-31-22(5-2)8-7-9-23(31)6-3/h7-15,19,27H,4-6,16-18,20-21H2,1-3H3,(H,34,36)(H,37,38)
InChIKeyGQOKKXNGZAEBDN-UHFFFAOYSA-N
MW558.68 g/mol
LogP5.62
Rot. Bonds11

About 2-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid

2-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 175720921) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID175720921
Molecular FormulaC33H38N2O6
Molecular Weight558.68 g/mol
Exact Mass558.27
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCOc1ccc(C2(c3ccc4c(c3)OCO4)C(C(=O)O)CCN2CC(=O)Nc2c(CC)cccc2CC)cc1
InChIInChI=1S/C33H38N2O6/c1-4-18-39-26-13-10-24(11-14-26)33(25-12-15-28-29(19-25)41-21-40-28)27(32(37)38)16-17-35(33)20-30(36)34-31-22(5-2)8-7-9-23(31)6-3/h7-15,19,27H,4-6,16-18,20-21H2,1-3H3,(H,34,36)(H,37,38)
InChIKeyGQOKKXNGZAEBDN-UHFFFAOYSA-N
XLogP5.62
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-2-(1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 57149275
(2R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-butoxyphenyl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 54502404
(2R,4S)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-4-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54170824
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 100950381
(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(6-fluoro-1,3-benzodioxol-5-yl)-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54010571
(2R,4S)-1-[2-(2,6-diethyl-4-methylanilino)-2-oxoethyl]-4-(6-fluoro-1,3-benzodioxol-5-yl)-2-(2-fluoro-4-propoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54065349
N-(2,6-diethylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetamide
CID 17396613
4-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
CID 23294753
[(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidin-3-yl] hydrogen carbonate
CID 70102150
N-(1,3-benzodioxol-5-yl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 8995686
N-(1,3-benzodioxol-5-yl)-4-oxo-4-(4-propoxyphenyl)butanamide
CID 9313911
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[3-(2,6-diethylphenyl)-2-oxopropyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid;methane
CID 162091326

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid (CID 175720921) is 2-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid is CCCOc1ccc(C2(c3ccc4c(c3)OCO4)C(C(=O)O)CCN2CC(=O)Nc2c(CC)cccc2CC)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GQOKKXNGZAEBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-4-18-39-26-13-10-24(11-14-26)33(25-12-15-28-29(19-25)41-21-40-28)27(32(37)38)16-17-35(33)20-30(36)34-31-22(5-2)8-7-9-23(31)6-3/h7-15,19,27H,4-6,16-18,20-21H2,1-3H3,(H,34,36)(H,37,38).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 558.68 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 175720921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).