2-(4-methoxyphenoxy)-1-[(2S)-1-[(2R)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone

C26H30N2O6 — CID 67771461

IUPAC2-(4-methoxyphenoxy)-1-[(2S)-1-[(2R)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone
SMILESCOc1ccc(OCC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)COc2ccccc2)cc1
InChIInChI=1S/C26H30N2O6/c1-32-19-11-13-21(14-12-19)33-17-24(29)22-9-5-16-28(22)26(31)23-10-6-15-27(23)25(30)18-34-20-7-3-2-4-8-20/h2-4,7-8,11-14,22-23H,5-6,9-10,15-18H2,1H3/t22-,23+/m0/s1
InChIKeyCXCQTYYVZOXFHJ-XZOQPEGZSA-N
MW466.53 g/mol
LogP2.70
Rot. Bonds9

About 2-(4-methoxyphenoxy)-1-[(2S)-1-[(2R)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone

2-(4-methoxyphenoxy)-1-[(2S)-1-[(2R)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone (PubChem CID 67771461) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-1-[(2S)-1-[(2R)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-1-[(2S)-1-[(2R)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone
PubChem CID67771461
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Name2-(4-methoxyphenoxy)-1-[(2S)-1-[(2R)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone
SMILESCOc1ccc(OCC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)COc2ccccc2)cc1
InChIInChI=1S/C26H30N2O6/c1-32-19-11-13-21(14-12-19)33-17-24(29)22-9-5-16-28(22)26(31)23-10-6-15-27(23)25(30)18-34-20-7-3-2-4-8-20/h2-4,7-8,11-14,22-23H,5-6,9-10,15-18H2,1H3/t22-,23+/m0/s1
InChIKeyCXCQTYYVZOXFHJ-XZOQPEGZSA-N
XLogP2.70
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-phenylmethoxyethanone
CID 19437053
1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 70048516
1-[(2S)-2-[(2S)-2-[2-(4-chlorophenoxy)acetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 67771360
1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 110285901
1-[2-(4-methoxyphenoxy)acetyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 134033114
N-benzyl-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxamide
CID 66779045
(2R)-1-[2-(3-methoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 39165023
(3S)-1-hydroxy-3-[(2S)-1-[(2S)-1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-4-phenylmethoxybutan-2-one
CID 142629278
(2S)-N-[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenoxyacetyl)pyrrolidine-2-carboxamide
CID 162739427
(2S)-1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenyl-2-piperidin-1-ylpropan-1-one
CID 22860069
(2R)-1-[2-(4-phenylmethoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 119370502
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 51255933

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-1-[(2S)-1-[(2R)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenoxy)-1-[(2S)-1-[(2R)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone (CID 67771461) is 2-(4-methoxyphenoxy)-1-[(2S)-1-[(2R)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenoxy)-1-[(2S)-1-[(2R)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenoxy)-1-[(2S)-1-[(2R)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone is COc1ccc(OCC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)COc2ccccc2)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)-1-[(2S)-1-[(2R)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone?
The InChIKey is CXCQTYYVZOXFHJ-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-32-19-11-13-21(14-12-19)33-17-24(29)22-9-5-16-28(22)26(31)23-10-6-15-27(23)25(30)18-34-20-7-3-2-4-8-20/h2-4,7-8,11-14,22-23H,5-6,9-10,15-18H2,1H3/t22-,23+/m0/s1.
What are the key properties of 2-(4-methoxyphenoxy)-1-[(2S)-1-[(2R)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone?
2-(4-methoxyphenoxy)-1-[(2S)-1-[(2R)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone has a molecular weight of 466.53 g/mol, XLogP of 2.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-1-[(2S)-1-[(2R)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 67771461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).