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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Related Compounds

2-(3-methylazetidin-1-yl)-4-phenylbutanoic acid
CID 114920814
4-amino-2-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 64693583
4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid
CID 141113240
2-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 55039477
2-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-phenylbutanoic acid
CID 154771264
3-cyclobutyl-2-(3-phenylpyrrolidin-1-yl)propanoic acid;1-(1-methylpiperidin-4-yl)-3-phenylpropan-1-ol
CID 142021357
(2R)-3-phenyl-2-[2-(1-propan-2-ylpiperidin-4-yl)imidazol-1-yl]propanoic acid
CID 95563260
(2S)-2-[(1S,3S)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]-4-phenylbutanoic acid
CID 155663808
2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid
CID 10549321
1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95829780
(2S)-2-[4-(2-phenylethoxy)piperidin-1-yl]butanoic acid
CID 124623051
(2R)-2-[(2S)-2-amino-6-(pyrimidin-2-ylamino)hexanoyl]-1-(1-carboxy-3-phenylpropyl)pyrrolidine-2-carboxylic acid
CID 70464744

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).