(2R)-1-[[4-[2-[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid

C24H26N2O5 — CID 46928893

IUPAC(2R)-1-[[4-[2-[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1-c1cc(CCOc2ccc(CN3CCC[C@@H]3C(=O)O)cc2)on1
InChIInChI=1S/C24H26N2O5/c1-29-23-7-3-2-5-20(23)21-15-19(31-25-21)12-14-30-18-10-8-17(9-11-18)16-26-13-4-6-22(26)24(27)28/h2-3,5,7-11,15,22H,4,6,12-14,16H2,1H3,(H,27,28)/t22-/m1/s1
InChIKeyIHEHBISGFUVXEL-JOCHJYFZSA-N
MW422.48 g/mol
LogP4.02
Rot. Bonds9

About (2R)-1-[[4-[2-[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid

(2R)-1-[[4-[2-[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 46928893) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is (2R)-1-[[4-[2-[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[[4-[2-[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID46928893
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name(2R)-1-[[4-[2-[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1-c1cc(CCOc2ccc(CN3CCC[C@@H]3C(=O)O)cc2)on1
InChIInChI=1S/C24H26N2O5/c1-29-23-7-3-2-5-20(23)21-15-19(31-25-21)12-14-30-18-10-8-17(9-11-18)16-26-13-4-6-22(26)24(27)28/h2-3,5,7-11,15,22H,4,6,12-14,16H2,1H3,(H,27,28)/t22-/m1/s1
InChIKeyIHEHBISGFUVXEL-JOCHJYFZSA-N
XLogP4.02
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[4-[2-[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[[4-[2-[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 46928893) is (2R)-1-[[4-[2-[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[[4-[2-[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[[4-[2-[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid is COc1ccccc1-c1cc(CCOc2ccc(CN3CCC[C@@H]3C(=O)O)cc2)on1.
What is the InChIKey of (2R)-1-[[4-[2-[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IHEHBISGFUVXEL-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-29-23-7-3-2-5-20(23)21-15-19(31-25-21)12-14-30-18-10-8-17(9-11-18)16-26-13-4-6-22(26)24(27)28/h2-3,5,7-11,15,22H,4,6,12-14,16H2,1H3,(H,27,28)/t22-/m1/s1.
What are the key properties of (2R)-1-[[4-[2-[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[[4-[2-[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 422.48 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[4-[2-[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 46928893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).