(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid

C22H21NO6 — CID 10786858

IUPAC(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid
SMILESC=CCN1C(=O)[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H21NO6/c1-3-10-23-20(13-4-7-15(27-2)8-5-13)19(22(25)26)18(21(23)24)14-6-9-16-17(11-14)29-12-28-16/h3-9,11,18-20H,1,10,12H2,2H3,(H,25,26)/t18-,19-,20+/m1/s1
InChIKeyJYDHDZXMTQSHEW-AQNXPRMDSA-N
MW395.41 g/mol
LogP2.98
Rot. Bonds6

About (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid (PubChem CID 10786858) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid
PubChem CID10786858
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid
SMILESC=CCN1C(=O)[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H21NO6/c1-3-10-23-20(13-4-7-15(27-2)8-5-13)19(22(25)26)18(21(23)24)14-6-9-16-17(11-14)29-12-28-16/h3-9,11,18-20H,1,10,12H2,2H3,(H,25,26)/t18-,19-,20+/m1/s1
InChIKeyJYDHDZXMTQSHEW-AQNXPRMDSA-N
XLogP2.98
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-benzyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 10551317
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69274943
1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322850
4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322548
(2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-4-enyl)pyrrolidine-3-carboxylic acid
CID 54518361
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(5-methylhex-2-enyl)pyrrolidine-3-carboxylic acid
CID 54016757
(2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70129776
4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 22322980
(2R,3R,4R)-4-(1,3-benzodioxol-5-yl)-1-[(2R)-1-(dipropylamino)-1-oxopentan-2-yl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 10196220
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)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 18660904
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid (CID 10786858) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid is C=CCN1C(=O)[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid?
The InChIKey is JYDHDZXMTQSHEW-AQNXPRMDSA-N. The full InChI is InChI=1S/C22H21NO6/c1-3-10-23-20(13-4-7-15(27-2)8-5-13)19(22(25)26)18(21(23)24)14-6-9-16-17(11-14)29-12-28-16/h3-9,11,18-20H,1,10,12H2,2H3,(H,25,26)/t18-,19-,20+/m1/s1.
What are the key properties of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid has a molecular weight of 395.41 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10786858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).