4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1-(2-oxohexyl)pyrrolidine-3-carboxylic acid

C25H29NO6 — CID 152644940

IUPAC4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1-(2-oxohexyl)pyrrolidine-3-carboxylic acid
SMILESCCCCC(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccccc1OC
InChIInChI=1S/C25H29NO6/c1-3-4-7-17(27)13-26-14-19(16-10-11-21-22(12-16)32-15-31-21)23(25(28)29)24(26)18-8-5-6-9-20(18)30-2/h5-6,8-12,19,23-24H,3-4,7,13-15H2,1-2H3,(H,28,29)
InChIKeyZGISYGWKCIIJHP-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.02
Rot. Bonds9

About 4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1-(2-oxohexyl)pyrrolidine-3-carboxylic acid

4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1-(2-oxohexyl)pyrrolidine-3-carboxylic acid (PubChem CID 152644940) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1-(2-oxohexyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1-(2-oxohexyl)pyrrolidine-3-carboxylic acid
PubChem CID152644940
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1-(2-oxohexyl)pyrrolidine-3-carboxylic acid
SMILESCCCCC(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccccc1OC
InChIInChI=1S/C25H29NO6/c1-3-4-7-17(27)13-26-14-19(16-10-11-21-22(12-16)32-15-31-21)23(25(28)29)24(26)18-8-5-6-9-20(18)30-2/h5-6,8-12,19,23-24H,3-4,7,13-15H2,1-2H3,(H,28,29)
InChIKeyZGISYGWKCIIJHP-UHFFFAOYSA-N
XLogP4.02
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1-(2-oxohexyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 53427152
4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322637
(2S,3S)-4-(1,3-benzodioxol-5-yl)-1-(3-ethoxy-2-oxopropyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70112426
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(1-phenylpentylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 100950170
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(pentyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 10184472
(2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54060784
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69272854
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69274943
4-(1,3-benzodioxol-5-yl)-1-[2-(dipropylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322792
4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322548
1-[2-[3-(aminomethyl)-N-butylanilino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenoxy)methyl]pyrrolidine-3-carboxylic acid
CID 20830236
1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 11497154

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1-(2-oxohexyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1-(2-oxohexyl)pyrrolidine-3-carboxylic acid (CID 152644940) is 4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1-(2-oxohexyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1-(2-oxohexyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1-(2-oxohexyl)pyrrolidine-3-carboxylic acid is CCCCC(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccccc1OC.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1-(2-oxohexyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZGISYGWKCIIJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6/c1-3-4-7-17(27)13-26-14-19(16-10-11-21-22(12-16)32-15-31-21)23(25(28)29)24(26)18-8-5-6-9-20(18)30-2/h5-6,8-12,19,23-24H,3-4,7,13-15H2,1-2H3,(H,28,29).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1-(2-oxohexyl)pyrrolidine-3-carboxylic acid?
4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1-(2-oxohexyl)pyrrolidine-3-carboxylic acid has a molecular weight of 439.51 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1-(2-oxohexyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 152644940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).