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

C25H23NO3 — CID 171344672

IUPAC2-[2-(2-benzofuran-1-yl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3occ4ccccc34)c(CC(=O)O)n2C1
InChIInChI=1S/C25H23NO3/c1-25(2)13-20-22(16-8-4-3-5-9-16)23(19(12-21(27)28)26(20)15-25)24-18-11-7-6-10-17(18)14-29-24/h3-11,14H,12-13,15H2,1-2H3,(H,27,28)
InChIKeyWUNYHDHBUKRWBK-UHFFFAOYSA-N
MW385.46 g/mol
LogP5.78
Rot. Bonds4

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

2-[2-(2-benzofuran-1-yl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid (PubChem CID 171344672) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-[2-(2-benzofuran-1-yl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-benzofuran-1-yl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid
PubChem CID171344672
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name2-[2-(2-benzofuran-1-yl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3occ4ccccc34)c(CC(=O)O)n2C1
InChIInChI=1S/C25H23NO3/c1-25(2)13-20-22(16-8-4-3-5-9-16)23(19(12-21(27)28)26(20)15-25)24-18-11-7-6-10-17(18)14-29-24/h3-11,14H,12-13,15H2,1-2H3,(H,27,28)
InChIKeyWUNYHDHBUKRWBK-UHFFFAOYSA-N
XLogP5.78
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-benzofuran-1-yl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid?
The IUPAC name of 2-[2-(2-benzofuran-1-yl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid (CID 171344672) is 2-[2-(2-benzofuran-1-yl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-benzofuran-1-yl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid?
The canonical SMILES for 2-[2-(2-benzofuran-1-yl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid is CC1(C)Cc2c(-c3ccccc3)c(-c3occ4ccccc34)c(CC(=O)O)n2C1.
What is the InChIKey of 2-[2-(2-benzofuran-1-yl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid?
The InChIKey is WUNYHDHBUKRWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c1-25(2)13-20-22(16-8-4-3-5-9-16)23(19(12-21(27)28)26(20)15-25)24-18-11-7-6-10-17(18)14-29-24/h3-11,14H,12-13,15H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-(2-benzofuran-1-yl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid?
2-[2-(2-benzofuran-1-yl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid has a molecular weight of 385.46 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-benzofuran-1-yl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid is sourced from PubChem (CID 171344672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).