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

C22H20ClNO2 — CID 14855811

IUPAC3-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]propanoic acid
SMILESO=C(O)CCc1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CCC2
InChIInChI=1S/C22H20ClNO2/c23-17-10-8-16(9-11-17)22-19(12-13-20(25)26)24-14-4-7-18(24)21(22)15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12-14H2,(H,25,26)
InChIKeyYPTJRGFJUSTGIA-UHFFFAOYSA-N
MW365.86 g/mol
LogP5.44
Rot. Bonds5

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

3-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]propanoic acid (PubChem CID 14855811) has the molecular formula C22H20ClNO2 and a molecular weight of 365.86 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]propanoic acid
PubChem CID14855811
Molecular FormulaC22H20ClNO2
Molecular Weight365.86 g/mol
Exact Mass365.12
IUPAC Name3-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]propanoic acid
SMILESO=C(O)CCc1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CCC2
InChIInChI=1S/C22H20ClNO2/c23-17-10-8-16(9-11-17)22-19(12-13-20(25)26)24-14-4-7-18(24)21(22)15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12-14H2,(H,25,26)
InChIKeyYPTJRGFJUSTGIA-UHFFFAOYSA-N
XLogP5.44
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.86
LogP ≤ 55.44
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)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]propanoic acid?
The IUPAC name of 3-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]propanoic acid (CID 14855811) is 3-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]propanoic acid is O=C(O)CCc1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CCC2.
What is the InChIKey of 3-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]propanoic acid?
The InChIKey is YPTJRGFJUSTGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO2/c23-17-10-8-16(9-11-17)22-19(12-13-20(25)26)24-14-4-7-18(24)21(22)15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12-14H2,(H,25,26).
What are the key properties of 3-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]propanoic acid?
3-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]propanoic acid has a molecular weight of 365.86 g/mol, XLogP of 5.44, 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)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]propanoic acid is sourced from PubChem (CID 14855811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).