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

C23H22ClNO3 — CID 22500666

IUPAC2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-hydroxyacetic acid
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(O)C(=O)O)n2C1
InChIInChI=1S/C23H22ClNO3/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/h3-11,21,26H,12-13H2,1-2H3,(H,27,28)
InChIKeyWIQQIKZSKZUWPV-UHFFFAOYSA-N
MW395.89 g/mol
LogP5.18
Rot. Bonds4

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

2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-hydroxyacetic acid (PubChem CID 22500666) has the molecular formula C23H22ClNO3 and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-hydroxyacetic acid
PubChem CID22500666
Molecular FormulaC23H22ClNO3
Molecular Weight395.89 g/mol
Exact Mass395.13
IUPAC Name2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-hydroxyacetic acid
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(O)C(=O)O)n2C1
InChIInChI=1S/C23H22ClNO3/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/h3-11,21,26H,12-13H2,1-2H3,(H,27,28)
InChIKeyWIQQIKZSKZUWPV-UHFFFAOYSA-N
XLogP5.18
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-hydroxyacetic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-hydroxyacetic acid (CID 22500666) is 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-hydroxyacetic 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-hydroxyacetic acid?
The InChIKey is WIQQIKZSKZUWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO3/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/h3-11,21,26H,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-hydroxyacetic acid?
2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]-2-hydroxyacetic acid has a molecular weight of 395.89 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 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-hydroxyacetic acid is sourced from PubChem (CID 22500666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).