4-[(2R)-2-[[4-[4-(1,3-oxazol-5-yl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid

C24H26N2O5 — CID 59752996

IUPAC4-[(2R)-2-[[4-[4-(1,3-oxazol-5-yl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCC[C@@H]1COc1ccc(Oc2ccc(-c3cnco3)cc2)cc1
InChIInChI=1S/C24H26N2O5/c27-24(28)4-2-14-26-13-1-3-19(26)16-29-20-9-11-22(12-10-20)31-21-7-5-18(6-8-21)23-15-25-17-30-23/h5-12,15,17,19H,1-4,13-14,16H2,(H,27,28)/t19-/m1/s1
InChIKeyXYPXFPBCLIDUNH-LJQANCHMSA-N
MW422.48 g/mol
LogP4.84
Rot. Bonds10

About 4-[(2R)-2-[[4-[4-(1,3-oxazol-5-yl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid

4-[(2R)-2-[[4-[4-(1,3-oxazol-5-yl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 59752996) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 4-[(2R)-2-[[4-[4-(1,3-oxazol-5-yl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2R)-2-[[4-[4-(1,3-oxazol-5-yl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
PubChem CID59752996
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name4-[(2R)-2-[[4-[4-(1,3-oxazol-5-yl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCC[C@@H]1COc1ccc(Oc2ccc(-c3cnco3)cc2)cc1
InChIInChI=1S/C24H26N2O5/c27-24(28)4-2-14-26-13-1-3-19(26)16-29-20-9-11-22(12-10-20)31-21-7-5-18(6-8-21)23-15-25-17-30-23/h5-12,15,17,19H,1-4,13-14,16H2,(H,27,28)/t19-/m1/s1
InChIKeyXYPXFPBCLIDUNH-LJQANCHMSA-N
XLogP4.84
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[[4-[4-(1,3-oxazol-5-yl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[(2R)-2-[[4-[4-(1,3-oxazol-5-yl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid (CID 59752996) is 4-[(2R)-2-[[4-[4-(1,3-oxazol-5-yl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(2R)-2-[[4-[4-(1,3-oxazol-5-yl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(2R)-2-[[4-[4-(1,3-oxazol-5-yl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid is O=C(O)CCCN1CCC[C@@H]1COc1ccc(Oc2ccc(-c3cnco3)cc2)cc1.
What is the InChIKey of 4-[(2R)-2-[[4-[4-(1,3-oxazol-5-yl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is XYPXFPBCLIDUNH-LJQANCHMSA-N. The full InChI is InChI=1S/C24H26N2O5/c27-24(28)4-2-14-26-13-1-3-19(26)16-29-20-9-11-22(12-10-20)31-21-7-5-18(6-8-21)23-15-25-17-30-23/h5-12,15,17,19H,1-4,13-14,16H2,(H,27,28)/t19-/m1/s1.
What are the key properties of 4-[(2R)-2-[[4-[4-(1,3-oxazol-5-yl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
4-[(2R)-2-[[4-[4-(1,3-oxazol-5-yl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 422.48 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[[4-[4-(1,3-oxazol-5-yl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 59752996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).