2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoacetic acid

C23H20ClNO3 — CID 71166695

IUPAC2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoacetic acid
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)C(=O)O)n2C1
InChIInChI=1S/C23H20ClNO3/c1-23(2)12-17-18(14-6-4-3-5-7-14)19(15-8-10-16(24)11-9-15)20(25(17)13-23)21(26)22(27)28/h3-11H,12-13H2,1-2H3,(H,27,28)
InChIKeyNPINGCWOYKTBEQ-UHFFFAOYSA-N
MW393.87 g/mol
LogP5.33
Rot. Bonds4

About 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoacetic acid

2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoacetic acid (PubChem CID 71166695) has the molecular formula C23H20ClNO3 and a molecular weight of 393.87 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoacetic acid
PubChem CID71166695
Molecular FormulaC23H20ClNO3
Molecular Weight393.87 g/mol
Exact Mass393.11
IUPAC Name2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoacetic acid
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)C(=O)O)n2C1
InChIInChI=1S/C23H20ClNO3/c1-23(2)12-17-18(14-6-4-3-5-7-14)19(15-8-10-16(24)11-9-15)20(25(17)13-23)21(26)22(27)28/h3-11H,12-13H2,1-2H3,(H,27,28)
InChIKeyNPINGCWOYKTBEQ-UHFFFAOYSA-N
XLogP5.33
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoacetic acid (CID 71166695) is 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoacetic acid is CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)C(=O)O)n2C1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoacetic acid?
The InChIKey is NPINGCWOYKTBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO3/c1-23(2)12-17-18(14-6-4-3-5-7-14)19(15-8-10-16(24)11-9-15)20(25(17)13-23)21(26)22(27)28/h3-11H,12-13H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoacetic acid?
2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoacetic acid has a molecular weight of 393.87 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 71166695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).