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

C27H31NO2 — CID 10341007

IUPAC2-[2-(4-tert-butylphenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(C(C)(C)C)cc3)c(CC(=O)O)n2C1
InChIInChI=1S/C27H31NO2/c1-26(2,3)20-13-11-19(12-14-20)24-21(15-23(29)30)28-17-27(4,5)16-22(28)25(24)18-9-7-6-8-10-18/h6-14H,15-17H2,1-5H3,(H,29,30)
InChIKeyJCSNFRFQFGSHIF-UHFFFAOYSA-N
MW401.55 g/mol
LogP6.33
Rot. Bonds4

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

2-[2-(4-tert-butylphenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid (PubChem CID 10341007) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid
PubChem CID10341007
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Name2-[2-(4-tert-butylphenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid
SMILESCC1(C)Cc2c(-c3ccccc3)c(-c3ccc(C(C)(C)C)cc3)c(CC(=O)O)n2C1
InChIInChI=1S/C27H31NO2/c1-26(2,3)20-13-11-19(12-14-20)24-21(15-23(29)30)28-17-27(4,5)16-22(28)25(24)18-9-7-6-8-10-18/h6-14H,15-17H2,1-5H3,(H,29,30)
InChIKeyJCSNFRFQFGSHIF-UHFFFAOYSA-N
XLogP6.33
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-tert-butylphenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid (CID 10341007) is 2-[2-(4-tert-butylphenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid is CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(C(C)(C)C)cc3)c(CC(=O)O)n2C1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid?
The InChIKey is JCSNFRFQFGSHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO2/c1-26(2,3)20-13-11-19(12-14-20)24-21(15-23(29)30)28-17-27(4,5)16-22(28)25(24)18-9-7-6-8-10-18/h6-14H,15-17H2,1-5H3,(H,29,30).
What are the key properties of 2-[2-(4-tert-butylphenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid?
2-[2-(4-tert-butylphenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid has a molecular weight of 401.55 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid is sourced from PubChem (CID 10341007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).