1-[4-(4-aminophenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid

C17H16N2O4 — CID 168691781

IUPAC1-[4-(4-aminophenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESNc1ccc(Oc2ccc(N3CC(C(=O)O)CC3=O)cc2)cc1
InChIInChI=1S/C17H16N2O4/c18-12-1-5-14(6-2-12)23-15-7-3-13(4-8-15)19-10-11(17(21)22)9-16(19)20/h1-8,11H,9-10,18H2,(H,21,22)
InChIKeyUXHWHHLXGSJVRZ-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.50
Rot. Bonds4

About 1-[4-(4-aminophenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid

1-[4-(4-aminophenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691781) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-[4-(4-aminophenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-aminophenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691781
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name1-[4-(4-aminophenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESNc1ccc(Oc2ccc(N3CC(C(=O)O)CC3=O)cc2)cc1
InChIInChI=1S/C17H16N2O4/c18-12-1-5-14(6-2-12)23-15-7-3-13(4-8-15)19-10-11(17(21)22)9-16(19)20/h1-8,11H,9-10,18H2,(H,21,22)
InChIKeyUXHWHHLXGSJVRZ-UHFFFAOYSA-N
XLogP2.50
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 46779179
1-(4-aminophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697847
(3S)-1-[4-(2-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 7220291
1-(4-carbamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4914567
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2968114
1-[4-[(5-methyl-1H-pyrazol-3-yl)oxy]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 167745157
(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704642
(3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7232453
1-[4-[(4-aminophenyl)methyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168698337
4-[5-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
CID 113190088
1-[4-(2-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168696853

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminophenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(4-aminophenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 168691781) is 1-[4-(4-aminophenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(4-aminophenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(4-aminophenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid is Nc1ccc(Oc2ccc(N3CC(C(=O)O)CC3=O)cc2)cc1.
What is the InChIKey of 1-[4-(4-aminophenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is UXHWHHLXGSJVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c18-12-1-5-14(6-2-12)23-15-7-3-13(4-8-15)19-10-11(17(21)22)9-16(19)20/h1-8,11H,9-10,18H2,(H,21,22).
What are the key properties of 1-[4-(4-aminophenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[4-(4-aminophenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 312.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminophenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).