(2R,3S)-1-acetyl-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylic acid

C13H15NO4 — CID 10610620

IUPAC(2R,3S)-1-acetyl-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)N1CC[C@@H](c2ccc(O)cc2)[C@@H]1C(=O)O
InChIInChI=1S/C13H15NO4/c1-8(15)14-7-6-11(12(14)13(17)18)9-2-4-10(16)5-3-9/h2-5,11-12,16H,6-7H2,1H3,(H,17,18)/t11-,12+/m0/s1
InChIKeyZPZURMQLZOLUSA-NWDGAFQWSA-N
MW249.27 g/mol
LogP1.18
Rot. Bonds2

About (2R,3S)-1-acetyl-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylic acid

(2R,3S)-1-acetyl-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 10610620) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2R,3S)-1-acetyl-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-1-acetyl-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylic acid
PubChem CID10610620
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2R,3S)-1-acetyl-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)N1CC[C@@H](c2ccc(O)cc2)[C@@H]1C(=O)O
InChIInChI=1S/C13H15NO4/c1-8(15)14-7-6-11(12(14)13(17)18)9-2-4-10(16)5-3-9/h2-5,11-12,16H,6-7H2,1H3,(H,17,18)/t11-,12+/m0/s1
InChIKeyZPZURMQLZOLUSA-NWDGAFQWSA-N
XLogP1.18
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-Acetyl-L-tyrosine
CID 68310
Glycyl-L-tyrosine
CID 92829
L-Alanyl-L-tyrosine
CID 92946
Tyr-Ala
CID 5496455
DL-Leu-DL-Tyr
CID 273262
Val-Tyr
CID 7009555
Isoleucyltyrosine
CID 342468
Potassium Caproyl Tyrosine
CID 71587774
Oleoyl Tyrosine
CID 52922062
N-Acetyl-DL-tyrosine
CID 89216
1-[(2S)-2-[5-(4-hydroxyphenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione
CID 10407013
Glutamyltyrosine
CID 94340

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-acetyl-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S)-1-acetyl-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylic acid (CID 10610620) is (2R,3S)-1-acetyl-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-1-acetyl-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S)-1-acetyl-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylic acid is CC(=O)N1CC[C@@H](c2ccc(O)cc2)[C@@H]1C(=O)O.
What is the InChIKey of (2R,3S)-1-acetyl-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ZPZURMQLZOLUSA-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8(15)14-7-6-11(12(14)13(17)18)9-2-4-10(16)5-3-9/h2-5,11-12,16H,6-7H2,1H3,(H,17,18)/t11-,12+/m0/s1.
What are the key properties of (2R,3S)-1-acetyl-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylic acid?
(2R,3S)-1-acetyl-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-acetyl-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10610620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).