(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid

C26H30N2O6 — CID 10790376

IUPAC(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N2CCCCC2)cc1
InChIInChI=1S/C26H30N2O6/c1-32-19-8-5-17(6-9-19)25-24(26(30)31)20(18-7-10-21-22(13-18)34-16-33-21)14-28(25)15-23(29)27-11-3-2-4-12-27/h5-10,13,20,24-25H,2-4,11-12,14-16H2,1H3,(H,30,31)/t20-,24-,25+/m0/s1
InChIKeyLBZPYIWLWZOBDY-KSNOWIBYSA-N
MW466.53 g/mol
LogP3.28
Rot. Bonds6

About (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid

(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 10790376) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid
PubChem CID10790376
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Name(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N2CCCCC2)cc1
InChIInChI=1S/C26H30N2O6/c1-32-19-8-5-17(6-9-19)25-24(26(30)31)20(18-7-10-21-22(13-18)34-16-33-21)14-28(25)15-23(29)27-11-3-2-4-12-27/h5-10,13,20,24-25H,2-4,11-12,14-16H2,1H3,(H,30,31)/t20-,24-,25+/m0/s1
InChIKeyLBZPYIWLWZOBDY-KSNOWIBYSA-N
XLogP3.28
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid (CID 10790376) is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid is COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)N2CCCCC2)cc1.
What is the InChIKey of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LBZPYIWLWZOBDY-KSNOWIBYSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-32-19-8-5-17(6-9-19)25-24(26(30)31)20(18-7-10-21-22(13-18)34-16-33-21)14-28(25)15-23(29)27-11-3-2-4-12-27/h5-10,13,20,24-25H,2-4,11-12,14-16H2,1H3,(H,30,31)/t20-,24-,25+/m0/s1.
What are the key properties of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid?
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 466.53 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10790376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).