ethyl 2-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate

C24H30FNO5 — CID 22106959

IUPACethyl 2-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC(O)CC1CCOc1ccc(F)cc1CCc1cccc(OC)c1
InChIInChI=1S/C24H30FNO5/c1-3-30-24(28)26-16-21(27)15-20(26)11-12-31-23-10-9-19(25)14-18(23)8-7-17-5-4-6-22(13-17)29-2/h4-6,9-10,13-14,20-21,27H,3,7-8,11-12,15-16H2,1-2H3
InChIKeyIILUGSVXHBKIOD-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.98
Rot. Bonds9

About ethyl 2-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate

ethyl 2-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 22106959) has the molecular formula C24H30FNO5 and a molecular weight of 431.50 g/mol. Its IUPAC name is ethyl 2-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID22106959
Molecular FormulaC24H30FNO5
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Nameethyl 2-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC(O)CC1CCOc1ccc(F)cc1CCc1cccc(OC)c1
InChIInChI=1S/C24H30FNO5/c1-3-30-24(28)26-16-21(27)15-20(26)11-12-31-23-10-9-19(25)14-18(23)8-7-17-5-4-6-22(13-17)29-2/h4-6,9-10,13-14,20-21,27H,3,7-8,11-12,15-16H2,1-2H3
InChIKeyIILUGSVXHBKIOD-UHFFFAOYSA-N
XLogP3.98
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of ethyl 2-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate (CID 22106959) is ethyl 2-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 2-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 2-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate is CCOC(=O)N1CC(O)CC1CCOc1ccc(F)cc1CCc1cccc(OC)c1.
What is the InChIKey of ethyl 2-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is IILUGSVXHBKIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO5/c1-3-30-24(28)26-16-21(27)15-20(26)11-12-31-23-10-9-19(25)14-18(23)8-7-17-5-4-6-22(13-17)29-2/h4-6,9-10,13-14,20-21,27H,3,7-8,11-12,15-16H2,1-2H3.
What are the key properties of ethyl 2-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate?
ethyl 2-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 431.50 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-fluoro-2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 22106959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).