1-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxylic acid

C22H25NO4 — CID 175367153

IUPAC1-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cccc(OC3CCOCC3)c2)CC1c1ccccc1
InChIInChI=1S/C22H25NO4/c24-22(25)21-15-23(14-20(21)16-5-2-1-3-6-16)17-7-4-8-19(13-17)27-18-9-11-26-12-10-18/h1-8,13,18,20-21H,9-12,14-15H2,(H,24,25)
InChIKeyMVTZCDFWRLNEET-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.55
Rot. Bonds5

About 1-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxylic acid

1-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 175367153) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID175367153
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name1-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cccc(OC3CCOCC3)c2)CC1c1ccccc1
InChIInChI=1S/C22H25NO4/c24-22(25)21-15-23(14-20(21)16-5-2-1-3-6-16)17-7-4-8-19(13-17)27-18-9-11-26-12-10-18/h1-8,13,18,20-21H,9-12,14-15H2,(H,24,25)
InChIKeyMVTZCDFWRLNEET-UHFFFAOYSA-N
XLogP3.55
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 175367153) is 1-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxylic acid is O=C(O)C1CN(c2cccc(OC3CCOCC3)c2)CC1c1ccccc1.
What is the InChIKey of 1-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is MVTZCDFWRLNEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c24-22(25)21-15-23(14-20(21)16-5-2-1-3-6-16)17-7-4-8-19(13-17)27-18-9-11-26-12-10-18/h1-8,13,18,20-21H,9-12,14-15H2,(H,24,25).
What are the key properties of 1-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxylic acid?
1-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 175367153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).