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

C26H24N2O6 — CID 22872125

IUPAC(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C26H24N2O6/c1-32-19-10-7-16(8-11-19)24-23(25(29)30)20(17-9-12-21-22(13-17)34-15-33-21)14-28(24)26(31)27-18-5-3-2-4-6-18/h2-13,20,23-24H,14-15H2,1H3,(H,27,31)(H,29,30)/t20-,23+,24-/m1/s1
InChIKeyKEBMJEIVAFVSMB-FGCOXFRFSA-N
MW460.49 g/mol
LogP4.50
Rot. Bonds5

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

(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 22872125) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID22872125
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Name(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C26H24N2O6/c1-32-19-10-7-16(8-11-19)24-23(25(29)30)20(17-9-12-21-22(13-17)34-15-33-21)14-28(24)26(31)27-18-5-3-2-4-6-18/h2-13,20,23-24H,14-15H2,1H3,(H,27,31)(H,29,30)/t20-,23+,24-/m1/s1
InChIKeyKEBMJEIVAFVSMB-FGCOXFRFSA-N
XLogP4.50
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 18660904
4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 22322980
(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
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 100950381
4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 18417406
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-oxo-2-(N-propan-2-ylanilino)ethyl]pyrrolidine-3-carboxylic acid
CID 20638707
(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)-2-(4-methoxyphenyl)-1-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 10720982
4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322548

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 22872125) is (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylic acid is COc1ccc([C@@H]2[C@@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2C(=O)Nc2ccccc2)cc1.
What is the InChIKey of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KEBMJEIVAFVSMB-FGCOXFRFSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-32-19-10-7-16(8-11-19)24-23(25(29)30)20(17-9-12-21-22(13-17)34-15-33-21)14-28(24)26(31)27-18-5-3-2-4-6-18/h2-13,20,23-24H,14-15H2,1H3,(H,27,31)(H,29,30)/t20-,23+,24-/m1/s1.
What are the key properties of (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylic acid?
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 460.49 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22872125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).