(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-benzyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

C26H23NO6 — CID 10551317

IUPAC(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-benzyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C26H23NO6/c1-31-19-10-7-17(8-11-19)24-23(26(29)30)22(18-9-12-20-21(13-18)33-15-32-20)25(28)27(24)14-16-5-3-2-4-6-16/h2-13,22-24H,14-15H2,1H3,(H,29,30)/t22-,23-,24+/m1/s1
InChIKeyXIQFTCNMMXYNOZ-SMIHKQSGSA-N
MW445.47 g/mol
LogP3.99
Rot. Bonds6

About (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-benzyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-benzyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 10551317) has the molecular formula C26H23NO6 and a molecular weight of 445.47 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-benzyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-benzyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID10551317
Molecular FormulaC26H23NO6
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-benzyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C26H23NO6/c1-31-19-10-7-17(8-11-19)24-23(26(29)30)22(18-9-12-20-21(13-18)33-15-32-20)25(28)27(24)14-16-5-3-2-4-6-16/h2-13,22-24H,14-15H2,1H3,(H,29,30)/t22-,23-,24+/m1/s1
InChIKeyXIQFTCNMMXYNOZ-SMIHKQSGSA-N
XLogP3.99
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid
CID 10786858
3-(1,3-benzodioxol-5-yl)-4-benzyl-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70232116
3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methoxyphenyl)piperidin-4-one
CID 18735551
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[benzyl(methyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 10744041
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69274943
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[methyl(phenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 22872160
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[phenylmethoxycarbonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 54366666
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[benzylsulfonyl(propyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 102426215
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,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 22872125
(2R)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70129776

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-benzyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-benzyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 10551317) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-benzyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-benzyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-benzyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid is COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-benzyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is XIQFTCNMMXYNOZ-SMIHKQSGSA-N. The full InChI is InChI=1S/C26H23NO6/c1-31-19-10-7-17(8-11-19)24-23(26(29)30)22(18-9-12-20-21(13-18)33-15-32-20)25(28)27(24)14-16-5-3-2-4-6-16/h2-13,22-24H,14-15H2,1H3,(H,29,30)/t22-,23-,24+/m1/s1.
What are the key properties of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-benzyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-benzyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 445.47 g/mol, XLogP of 3.99, 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)-1-benzyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10551317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).