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

C23H21Cl2NO2 — CID 10001818

IUPAC2-[2-(3,4-dichlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)c(Cl)c3)c(CC(=O)O)n2C1
InChIInChI=1S/C23H21Cl2NO2/c1-23(2)12-19-21(14-6-4-3-5-7-14)22(15-8-9-16(24)17(25)10-15)18(11-20(27)28)26(19)13-23/h3-10H,11-13H2,1-2H3,(H,27,28)
InChIKeyMYIOGFVMPOYTRV-UHFFFAOYSA-N
MW414.33 g/mol
LogP6.34
Rot. Bonds4

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

2-[2-(3,4-dichlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid (PubChem CID 10001818) has the molecular formula C23H21Cl2NO2 and a molecular weight of 414.33 g/mol. Its IUPAC name is 2-[2-(3,4-dichlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3,4-dichlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid
PubChem CID10001818
Molecular FormulaC23H21Cl2NO2
Molecular Weight414.33 g/mol
Exact Mass413.09
IUPAC Name2-[2-(3,4-dichlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)c(Cl)c3)c(CC(=O)O)n2C1
InChIInChI=1S/C23H21Cl2NO2/c1-23(2)12-19-21(14-6-4-3-5-7-14)22(15-8-9-16(24)17(25)10-15)18(11-20(27)28)26(19)13-23/h3-10H,11-13H2,1-2H3,(H,27,28)
InChIKeyMYIOGFVMPOYTRV-UHFFFAOYSA-N
XLogP6.34
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.33
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dichlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid?
The IUPAC name of 2-[2-(3,4-dichlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid (CID 10001818) is 2-[2-(3,4-dichlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3,4-dichlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3,4-dichlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid is CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)c(Cl)c3)c(CC(=O)O)n2C1.
What is the InChIKey of 2-[2-(3,4-dichlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid?
The InChIKey is MYIOGFVMPOYTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO2/c1-23(2)12-19-21(14-6-4-3-5-7-14)22(15-8-9-16(24)17(25)10-15)18(11-20(27)28)26(19)13-23/h3-10H,11-13H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-(3,4-dichlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid?
2-[2-(3,4-dichlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid has a molecular weight of 414.33 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dichlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid is sourced from PubChem (CID 10001818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).