3-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypropanoic acid

C25H33NO5 — CID 23314070

IUPAC3-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypropanoic acid
SMILESCOc1cccc(CCc2ccccc2OCC(CN2CCCC2)OCCC(=O)O)c1
InChIInChI=1S/C25H33NO5/c1-29-22-9-6-7-20(17-22)11-12-21-8-2-3-10-24(21)31-19-23(30-16-13-25(27)28)18-26-14-4-5-15-26/h2-3,6-10,17,23H,4-5,11-16,18-19H2,1H3,(H,27,28)
InChIKeyVLNPXNRRPVXXBY-UHFFFAOYSA-N
MW427.54 g/mol
LogP3.81
Rot. Bonds13

About 3-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypropanoic acid

3-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypropanoic acid (PubChem CID 23314070) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is 3-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypropanoic acid
PubChem CID23314070
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name3-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypropanoic acid
SMILESCOc1cccc(CCc2ccccc2OCC(CN2CCCC2)OCCC(=O)O)c1
InChIInChI=1S/C25H33NO5/c1-29-22-9-6-7-20(17-22)11-12-21-8-2-3-10-24(21)31-19-23(30-16-13-25(27)28)18-26-14-4-5-15-26/h2-3,6-10,17,23H,4-5,11-16,18-19H2,1H3,(H,27,28)
InChIKeyVLNPXNRRPVXXBY-UHFFFAOYSA-N
XLogP3.81
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid
CID 159948148
4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(1,2,4-thiadiazolidin-4-yl)propan-2-yl]oxy-4-oxobutanoic acid
CID 138717402
4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrazolidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid
CID 138717287
4-oxo-4-[1-[2-(2-phenylethyl)phenoxy]-3-piperidin-1-ylpropan-2-yl]oxybutanoic acid
CID 3070728
4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(methylamino)propan-2-yl]oxy-4-oxobutanoic acid
CID 131874760
4-[[2-hydroxy-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-methylamino]-4-oxobutanoic acid
CID 169437800
4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
CID 138717276
4-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
CID 138717274
2-[4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazin-1-yl]ethanol
CID 20544975
(2S)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propane-1,2-diol
CID 134296045
1-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 158523220
4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 138717322

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypropanoic acid?
The IUPAC name of 3-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypropanoic acid (CID 23314070) is 3-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypropanoic acid is COc1cccc(CCc2ccccc2OCC(CN2CCCC2)OCCC(=O)O)c1.
What is the InChIKey of 3-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypropanoic acid?
The InChIKey is VLNPXNRRPVXXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5/c1-29-22-9-6-7-20(17-22)11-12-21-8-2-3-10-24(21)31-19-23(30-16-13-25(27)28)18-26-14-4-5-15-26/h2-3,6-10,17,23H,4-5,11-16,18-19H2,1H3,(H,27,28).
What are the key properties of 3-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypropanoic acid?
3-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypropanoic acid has a molecular weight of 427.54 g/mol, XLogP of 3.81, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypropanoic acid is sourced from PubChem (CID 23314070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).