4-(1,3-benzodioxol-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid

C33H38N2O5 — CID 22322490

IUPAC4-(1,3-benzodioxol-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccc(CC)cc1)c1cccc(C)c1
InChIInChI=1S/C33H38N2O5/c1-4-6-16-35(26-9-7-8-22(3)17-26)30(36)20-34-19-27(25-14-15-28-29(18-25)40-21-39-28)31(33(37)38)32(34)24-12-10-23(5-2)11-13-24/h7-15,17-18,27,31-32H,4-6,16,19-21H2,1-3H3,(H,37,38)
InChIKeyPCYVSVPHZARKEY-UHFFFAOYSA-N
MW542.68 g/mol
LogP5.96
Rot. Bonds10

About 4-(1,3-benzodioxol-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid

4-(1,3-benzodioxol-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 22322490) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID22322490
Molecular FormulaC33H38N2O5
Molecular Weight542.68 g/mol
Exact Mass542.28
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccc(CC)cc1)c1cccc(C)c1
InChIInChI=1S/C33H38N2O5/c1-4-6-16-35(26-9-7-8-22(3)17-26)30(36)20-34-19-27(25-14-15-28-29(18-25)40-21-39-28)31(33(37)38)32(34)24-12-10-23(5-2)11-13-24/h7-15,17-18,27,31-32H,4-6,16,19-21H2,1-3H3,(H,37,38)
InChIKeyPCYVSVPHZARKEY-UHFFFAOYSA-N
XLogP5.96
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-benzofuran-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid
CID 22322824
ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(N-butylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10698066
4-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 22323014
(2S,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid
CID 54515196
(2S,3R,4S)-1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2-methylpentyl)pyrrolidine-3-carboxylic acid
CID 58848132
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 102023889
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 11071347
(2S,3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethylphenyl)-1-[2-[4-(3-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 54059988
[3-[[2-[(2S,3R,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium
CID 58848040
4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 53427152
[3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2,4-trimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium
CID 20869884
4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322637

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid (CID 22322490) is 4-(1,3-benzodioxol-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid is CCCCN(C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccc(CC)cc1)c1cccc(C)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PCYVSVPHZARKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O5/c1-4-6-16-35(26-9-7-8-22(3)17-26)30(36)20-34-19-27(25-14-15-28-29(18-25)40-21-39-28)31(33(37)38)32(34)24-12-10-23(5-2)11-13-24/h7-15,17-18,27,31-32H,4-6,16,19-21H2,1-3H3,(H,37,38).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid?
4-(1,3-benzodioxol-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 542.68 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1-[2-(N-butyl-3-methylanilino)-2-oxoethyl]-2-(4-ethylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22322490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).