4-phenyl-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)butanoic acid

C18H21N3O2 — CID 154872176

IUPAC4-phenyl-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)butanoic acid
SMILESO=C(O)C(CCc1ccccc1)N1CCC(c2ncccn2)C1
InChIInChI=1S/C18H21N3O2/c22-18(23)16(8-7-14-5-2-1-3-6-14)21-12-9-15(13-21)17-19-10-4-11-20-17/h1-6,10-11,15-16H,7-9,12-13H2,(H,22,23)
InChIKeySUXLGRZNRYWXJO-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.35
Rot. Bonds6

About 4-phenyl-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)butanoic acid

4-phenyl-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)butanoic acid (PubChem CID 154872176) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-phenyl-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)butanoic acid.

Molecular Properties

Compound Name4-phenyl-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)butanoic acid
PubChem CID154872176
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name4-phenyl-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)butanoic acid
SMILESO=C(O)C(CCc1ccccc1)N1CCC(c2ncccn2)C1
InChIInChI=1S/C18H21N3O2/c22-18(23)16(8-7-14-5-2-1-3-6-14)21-12-9-15(13-21)17-19-10-4-11-20-17/h1-6,10-11,15-16H,7-9,12-13H2,(H,22,23)
InChIKeySUXLGRZNRYWXJO-UHFFFAOYSA-N
XLogP2.35
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)butanoic acid?
The IUPAC name of 4-phenyl-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)butanoic acid (CID 154872176) is 4-phenyl-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)butanoic acid.
What is the SMILES notation for 4-phenyl-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)butanoic acid?
The canonical SMILES for 4-phenyl-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)butanoic acid is O=C(O)C(CCc1ccccc1)N1CCC(c2ncccn2)C1.
What is the InChIKey of 4-phenyl-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)butanoic acid?
The InChIKey is SUXLGRZNRYWXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-18(23)16(8-7-14-5-2-1-3-6-14)21-12-9-15(13-21)17-19-10-4-11-20-17/h1-6,10-11,15-16H,7-9,12-13H2,(H,22,23).
What are the key properties of 4-phenyl-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)butanoic acid?
4-phenyl-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)butanoic acid has a molecular weight of 311.38 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)butanoic acid is sourced from PubChem (CID 154872176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).