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

C20H23NO2 — CID 90281088

IUPAC4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzoic acid
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H23NO2/c1-15-3-2-13-21(15)14-12-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20(22)23/h4-11,15H,2-3,12-14H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyTXUDLWOPMHSIIH-OAHLLOKOSA-N
MW309.41 g/mol
LogP4.08
Rot. Bonds5

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

4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzoic acid (PubChem CID 90281088) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzoic acid
PubChem CID90281088
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzoic acid
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H23NO2/c1-15-3-2-13-21(15)14-12-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20(22)23/h4-11,15H,2-3,12-14H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyTXUDLWOPMHSIIH-OAHLLOKOSA-N
XLogP4.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzoic acid (CID 90281088) is 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzoic acid is C[C@@H]1CCCN1CCc1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzoic acid?
The InChIKey is TXUDLWOPMHSIIH-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23NO2/c1-15-3-2-13-21(15)14-12-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20(22)23/h4-11,15H,2-3,12-14H2,1H3,(H,22,23)/t15-/m1/s1.
What are the key properties of 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzoic acid?
4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzoic acid has a molecular weight of 309.41 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 90281088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).