4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]butanoic acid

C23H29NO2 — CID 78321360

IUPAC4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]butanoic acid
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(CCCC(=O)O)cc2)cc1
InChIInChI=1S/C23H29NO2/c1-18-4-3-16-24(18)17-15-20-9-13-22(14-10-20)21-11-7-19(8-12-21)5-2-6-23(25)26/h7-14,18H,2-6,15-17H2,1H3,(H,25,26)/t18-/m1/s1
InChIKeyNWARXTXDBNSWOA-GOSISDBHSA-N
MW351.49 g/mol
LogP4.79
Rot. Bonds8

About 4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]butanoic acid

4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]butanoic acid (PubChem CID 78321360) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]butanoic acid
PubChem CID78321360
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]butanoic acid
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(CCCC(=O)O)cc2)cc1
InChIInChI=1S/C23H29NO2/c1-18-4-3-16-24(18)17-15-20-9-13-22(14-10-20)21-11-7-19(8-12-21)5-2-6-23(25)26/h7-14,18H,2-6,15-17H2,1H3,(H,25,26)/t18-/m1/s1
InChIKeyNWARXTXDBNSWOA-GOSISDBHSA-N
XLogP4.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]butanoic acid (CID 78321360) is 4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]butanoic acid is C[C@@H]1CCCN1CCc1ccc(-c2ccc(CCCC(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]butanoic acid?
The InChIKey is NWARXTXDBNSWOA-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29NO2/c1-18-4-3-16-24(18)17-15-20-9-13-22(14-10-20)21-11-7-19(8-12-21)5-2-6-23(25)26/h7-14,18H,2-6,15-17H2,1H3,(H,25,26)/t18-/m1/s1.
What are the key properties of 4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]butanoic acid?
4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]butanoic acid has a molecular weight of 351.49 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]butanoic acid is sourced from PubChem (CID 78321360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).