2-(2-methylpyrrolidin-1-yl)-2-phenylbutanoic acid

C15H21NO2 — CID 114989653

IUPAC2-(2-methylpyrrolidin-1-yl)-2-phenylbutanoic acid
SMILESCCC(C(=O)O)(c1ccccc1)N1CCCC1C
InChIInChI=1S/C15H21NO2/c1-3-15(14(17)18,13-9-5-4-6-10-13)16-11-7-8-12(16)2/h4-6,9-10,12H,3,7-8,11H2,1-2H3,(H,17,18)
InChIKeyCBQKAFUXBOZJQZ-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.86
Rot. Bonds4

About 2-(2-methylpyrrolidin-1-yl)-2-phenylbutanoic acid

2-(2-methylpyrrolidin-1-yl)-2-phenylbutanoic acid (PubChem CID 114989653) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-(2-methylpyrrolidin-1-yl)-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-(2-methylpyrrolidin-1-yl)-2-phenylbutanoic acid
PubChem CID114989653
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-(2-methylpyrrolidin-1-yl)-2-phenylbutanoic acid
SMILESCCC(C(=O)O)(c1ccccc1)N1CCCC1C
InChIInChI=1S/C15H21NO2/c1-3-15(14(17)18,13-9-5-4-6-10-13)16-11-7-8-12(16)2/h4-6,9-10,12H,3,7-8,11H2,1-2H3,(H,17,18)
InChIKeyCBQKAFUXBOZJQZ-UHFFFAOYSA-N
XLogP2.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpyrrolidin-1-yl)-2-phenylbutanoic acid?
The IUPAC name of 2-(2-methylpyrrolidin-1-yl)-2-phenylbutanoic acid (CID 114989653) is 2-(2-methylpyrrolidin-1-yl)-2-phenylbutanoic acid.
What is the SMILES notation for 2-(2-methylpyrrolidin-1-yl)-2-phenylbutanoic acid?
The canonical SMILES for 2-(2-methylpyrrolidin-1-yl)-2-phenylbutanoic acid is CCC(C(=O)O)(c1ccccc1)N1CCCC1C.
What is the InChIKey of 2-(2-methylpyrrolidin-1-yl)-2-phenylbutanoic acid?
The InChIKey is CBQKAFUXBOZJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-15(14(17)18,13-9-5-4-6-10-13)16-11-7-8-12(16)2/h4-6,9-10,12H,3,7-8,11H2,1-2H3,(H,17,18).
What are the key properties of 2-(2-methylpyrrolidin-1-yl)-2-phenylbutanoic acid?
2-(2-methylpyrrolidin-1-yl)-2-phenylbutanoic acid has a molecular weight of 247.34 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpyrrolidin-1-yl)-2-phenylbutanoic acid is sourced from PubChem (CID 114989653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).