3-amino-4-[3-(3-phenoxyphenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione

C20H18N2O3 — CID 167743489

IUPAC3-amino-4-[3-(3-phenoxyphenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESNc1c(N2CCC(c3cccc(Oc4ccccc4)c3)C2)c(=O)c1=O
InChIInChI=1S/C20H18N2O3/c21-17-18(20(24)19(17)23)22-10-9-14(12-22)13-5-4-8-16(11-13)25-15-6-2-1-3-7-15/h1-8,11,14H,9-10,12,21H2
InChIKeyHWPLAYYGTUJXOF-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.65
Rot. Bonds4

About 3-amino-4-[3-(3-phenoxyphenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione

3-amino-4-[3-(3-phenoxyphenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 167743489) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-amino-4-[3-(3-phenoxyphenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[3-(3-phenoxyphenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID167743489
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name3-amino-4-[3-(3-phenoxyphenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESNc1c(N2CCC(c3cccc(Oc4ccccc4)c3)C2)c(=O)c1=O
InChIInChI=1S/C20H18N2O3/c21-17-18(20(24)19(17)23)22-10-9-14(12-22)13-5-4-8-16(11-13)25-15-6-2-1-3-7-15/h1-8,11,14H,9-10,12,21H2
InChIKeyHWPLAYYGTUJXOF-UHFFFAOYSA-N
XLogP2.65
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-(3-phenoxyphenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[3-(3-phenoxyphenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione (CID 167743489) is 3-amino-4-[3-(3-phenoxyphenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[3-(3-phenoxyphenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[3-(3-phenoxyphenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione is Nc1c(N2CCC(c3cccc(Oc4ccccc4)c3)C2)c(=O)c1=O.
What is the InChIKey of 3-amino-4-[3-(3-phenoxyphenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is HWPLAYYGTUJXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c21-17-18(20(24)19(17)23)22-10-9-14(12-22)13-5-4-8-16(11-13)25-15-6-2-1-3-7-15/h1-8,11,14H,9-10,12,21H2.
What are the key properties of 3-amino-4-[3-(3-phenoxyphenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
3-amino-4-[3-(3-phenoxyphenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 334.38 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-(3-phenoxyphenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 167743489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).