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

C23H22ClNO2 — CID 10317610

IUPAC2-[2-(3-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3cccc(Cl)c3)c(CC(=O)O)n2C1
InChIInChI=1S/C23H22ClNO2/c1-23(2)13-19-21(15-7-4-3-5-8-15)22(16-9-6-10-17(24)11-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)
InChIKeySCAZIULVPRWXGG-UHFFFAOYSA-N
MW379.89 g/mol
LogP5.68
Rot. Bonds4

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

2-[2-(3-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid (PubChem CID 10317610) has the molecular formula C23H22ClNO2 and a molecular weight of 379.89 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid
PubChem CID10317610
Molecular FormulaC23H22ClNO2
Molecular Weight379.89 g/mol
Exact Mass379.13
IUPAC Name2-[2-(3-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3cccc(Cl)c3)c(CC(=O)O)n2C1
InChIInChI=1S/C23H22ClNO2/c1-23(2)13-19-21(15-7-4-3-5-8-15)22(16-9-6-10-17(24)11-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)
InChIKeySCAZIULVPRWXGG-UHFFFAOYSA-N
XLogP5.68
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid?
The IUPAC name of 2-[2-(3-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid (CID 10317610) is 2-[2-(3-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid is CC1(C)Cc2c(-c3ccccc3)c(-c3cccc(Cl)c3)c(CC(=O)O)n2C1.
What is the InChIKey of 2-[2-(3-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid?
The InChIKey is SCAZIULVPRWXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO2/c1-23(2)13-19-21(15-7-4-3-5-8-15)22(16-9-6-10-17(24)11-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-(3-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid?
2-[2-(3-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid has a molecular weight of 379.89 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid is sourced from PubChem (CID 10317610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).