2-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]acetic acid

C21H18ClNO2 — CID 10066564

IUPAC2-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]acetic acid
SMILESO=C(O)Cc1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CCC2
InChIInChI=1S/C21H18ClNO2/c22-16-10-8-15(9-11-16)21-18(13-19(24)25)23-12-4-7-17(23)20(21)14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13H2,(H,24,25)
InChIKeyYHELUJCERLGVBD-UHFFFAOYSA-N
MW351.83 g/mol
LogP5.05
Rot. Bonds4

About 2-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]acetic acid

2-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]acetic acid (PubChem CID 10066564) has the molecular formula C21H18ClNO2 and a molecular weight of 351.83 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]acetic acid
PubChem CID10066564
Molecular FormulaC21H18ClNO2
Molecular Weight351.83 g/mol
Exact Mass351.10
IUPAC Name2-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]acetic acid
SMILESO=C(O)Cc1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CCC2
InChIInChI=1S/C21H18ClNO2/c22-16-10-8-15(9-11-16)21-18(13-19(24)25)23-12-4-7-17(23)20(21)14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13H2,(H,24,25)
InChIKeyYHELUJCERLGVBD-UHFFFAOYSA-N
XLogP5.05
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.83
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]acetic acid (CID 10066564) is 2-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]acetic acid is O=C(O)Cc1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CCC2.
What is the InChIKey of 2-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]acetic acid?
The InChIKey is YHELUJCERLGVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO2/c22-16-10-8-15(9-11-16)21-18(13-19(24)25)23-12-4-7-17(23)20(21)14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13H2,(H,24,25).
What are the key properties of 2-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]acetic acid?
2-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]acetic acid has a molecular weight of 351.83 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]acetic acid is sourced from PubChem (CID 10066564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).