4-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-phenylbutanoic acid

C16H21NO4 — CID 61408914

IUPAC4-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCC(CC(=O)N1CCCC1CO)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-16(15(20)21,12-6-3-2-4-7-12)10-14(19)17-9-5-8-13(17)11-18/h2-4,6-7,13,18H,5,8-11H2,1H3,(H,20,21)
InChIKeyPLHRDCJYCFKSOY-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.40
Rot. Bonds5

About 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-phenylbutanoic acid

4-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-phenylbutanoic acid (PubChem CID 61408914) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-phenylbutanoic acid
PubChem CID61408914
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCC(CC(=O)N1CCCC1CO)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-16(15(20)21,12-6-3-2-4-7-12)10-14(19)17-9-5-8-13(17)11-18/h2-4,6-7,13,18H,5,8-11H2,1H3,(H,20,21)
InChIKeyPLHRDCJYCFKSOY-UHFFFAOYSA-N
XLogP1.40
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 55135986
3-hydroxy-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-3-phenylbutan-1-one
CID 110026114
3-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 107217823
3-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 64678621
3,3,3-trifluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 79029042
3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropanoic acid
CID 62887647
N-(2,2-dimethyl-3-phenylpropyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111428373
5-[2-(hydroxymethyl)azepan-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 116634322
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 79027798
3-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 107217788
N-(2,2-dimethyl-1-phenylpropyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111427938
4-(3-methoxypyrrolidin-1-yl)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 103531272

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-phenylbutanoic acid (CID 61408914) is 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-phenylbutanoic acid is CC(CC(=O)N1CCCC1CO)(C(=O)O)c1ccccc1.
What is the InChIKey of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-phenylbutanoic acid?
The InChIKey is PLHRDCJYCFKSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(15(20)21,12-6-3-2-4-7-12)10-14(19)17-9-5-8-13(17)11-18/h2-4,6-7,13,18H,5,8-11H2,1H3,(H,20,21).
What are the key properties of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-phenylbutanoic acid?
4-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-phenylbutanoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 61408914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).