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

C27H27NO6 — CID 10790183

IUPAC(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CCOc2ccccc2)cc1
InChIInChI=1S/C27H27NO6/c1-31-20-10-7-18(8-11-20)26-25(27(29)30)22(19-9-12-23-24(15-19)34-17-33-23)16-28(26)13-14-32-21-5-3-2-4-6-21/h2-12,15,22,25-26H,13-14,16-17H2,1H3,(H,29,30)/t22-,25-,26+/m0/s1
InChIKeyBOCLUXAWCZGFFW-UCGXPXSYSA-N
MW461.51 g/mol
LogP4.34
Rot. Bonds8

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

(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine-3-carboxylic acid (PubChem CID 10790183) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine-3-carboxylic acid
PubChem CID10790183
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CCOc2ccccc2)cc1
InChIInChI=1S/C27H27NO6/c1-31-20-10-7-18(8-11-20)26-25(27(29)30)22(19-9-12-23-24(15-19)34-17-33-23)16-28(26)13-14-32-21-5-3-2-4-6-21/h2-12,15,22,25-26H,13-14,16-17H2,1H3,(H,29,30)/t22-,25-,26+/m0/s1
InChIKeyBOCLUXAWCZGFFW-UCGXPXSYSA-N
XLogP4.34
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.34
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-phenoxyethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine-3-carboxylic acid (CID 10790183) is (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine-3-carboxylic acid is COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CCOc2ccccc2)cc1.
What is the InChIKey of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BOCLUXAWCZGFFW-UCGXPXSYSA-N. The full InChI is InChI=1S/C27H27NO6/c1-31-20-10-7-18(8-11-20)26-25(27(29)30)22(19-9-12-23-24(15-19)34-17-33-23)16-28(26)13-14-32-21-5-3-2-4-6-21/h2-12,15,22,25-26H,13-14,16-17H2,1H3,(H,29,30)/t22-,25-,26+/m0/s1.
What are the key properties of (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine-3-carboxylic acid?
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 461.51 g/mol, XLogP of 4.34, 8 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-phenoxyethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10790183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).