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

C24H24ClNO2 — CID 14855860

IUPAC3-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]propanoic acid
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CCC(=O)O)n2C1
InChIInChI=1S/C24H24ClNO2/c1-24(2)14-20-23(16-6-4-3-5-7-16)22(17-8-10-18(25)11-9-17)19(26(20)15-24)12-13-21(27)28/h3-11H,12-15H2,1-2H3,(H,27,28)
InChIKeyZSOORNCESLXGCL-UHFFFAOYSA-N
MW393.91 g/mol
LogP6.07
Rot. Bonds5

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

3-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]propanoic acid (PubChem CID 14855860) has the molecular formula C24H24ClNO2 and a molecular weight of 393.91 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]propanoic acid
PubChem CID14855860
Molecular FormulaC24H24ClNO2
Molecular Weight393.91 g/mol
Exact Mass393.15
IUPAC Name3-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]propanoic acid
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CCC(=O)O)n2C1
InChIInChI=1S/C24H24ClNO2/c1-24(2)14-20-23(16-6-4-3-5-7-16)22(17-8-10-18(25)11-9-17)19(26(20)15-24)12-13-21(27)28/h3-11H,12-15H2,1-2H3,(H,27,28)
InChIKeyZSOORNCESLXGCL-UHFFFAOYSA-N
XLogP6.07
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.91
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]propanoic acid?
The IUPAC name of 3-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]propanoic acid (CID 14855860) is 3-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]propanoic acid is CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CCC(=O)O)n2C1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]propanoic acid?
The InChIKey is ZSOORNCESLXGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO2/c1-24(2)14-20-23(16-6-4-3-5-7-16)22(17-8-10-18(25)11-9-17)19(26(20)15-24)12-13-21(27)28/h3-11H,12-15H2,1-2H3,(H,27,28).
What are the key properties of 3-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]propanoic acid?
3-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]propanoic acid has a molecular weight of 393.91 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]propanoic acid is sourced from PubChem (CID 14855860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).