4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C25H30N2O6 — CID 22322548

IUPAC4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCN(CC)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccc(OC)cc1
InChIInChI=1S/C25H30N2O6/c1-4-26(5-2)22(28)14-27-13-19(17-8-11-20-21(12-17)33-15-32-20)23(25(29)30)24(27)16-6-9-18(31-3)10-7-16/h6-12,19,23-24H,4-5,13-15H2,1-3H3,(H,29,30)
InChIKeyCSMRGHZZEGLTNF-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.13
Rot. Bonds8

About 4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 22322548) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID22322548
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCN(CC)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccc(OC)cc1
InChIInChI=1S/C25H30N2O6/c1-4-26(5-2)22(28)14-27-13-19(17-8-11-20-21(12-17)33-15-32-20)23(25(29)30)24(27)16-6-9-18(31-3)10-7-16/h6-12,19,23-24H,4-5,13-15H2,1-3H3,(H,29,30)
InChIKeyCSMRGHZZEGLTNF-UHFFFAOYSA-N
XLogP3.13
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22872145
4-(1,3-benzodioxol-5-yl)-1-[2-(dipropylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322792
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[cyclopentyl(ethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22872138
(2S,3S)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70114309
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69274943
(2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54060784
1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 11497154
(2S,3S)-4-(1,3-benzodioxol-5-yl)-1-(3-ethoxy-2-oxopropyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70112426
4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methoxyethoxy)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 142667122
(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
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 22872148
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(prop-2-ynyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 10718385

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 22322548) is 4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCN(CC)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccc(OC)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CSMRGHZZEGLTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-4-26(5-2)22(28)14-27-13-19(17-8-11-20-21(12-17)33-15-32-20)23(25(29)30)24(27)16-6-9-18(31-3)10-7-16/h6-12,19,23-24H,4-5,13-15H2,1-3H3,(H,29,30).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 454.52 g/mol, XLogP of 3.13, 8 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)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22322548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).