[(2R,3S)-4-hydroxy-2-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl] acetate

C13H17NO4 — CID 176952765

IUPAC[(2R,3S)-4-hydroxy-2-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(O)CN[C@@H]1Cc1ccc(O)cc1
InChIInChI=1S/C13H17NO4/c1-8(15)18-13-11(14-7-12(13)17)6-9-2-4-10(16)5-3-9/h2-5,11-14,16-17H,6-7H2,1H3/t11-,12?,13+/m1/s1
InChIKeyYEXDUWHXOFKCLS-YPHAAILGSA-N
MW251.28 g/mol
LogP0.20
Rot. Bonds3

About [(2R,3S)-4-hydroxy-2-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl] acetate

[(2R,3S)-4-hydroxy-2-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl] acetate (PubChem CID 176952765) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is [(2R,3S)-4-hydroxy-2-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-4-hydroxy-2-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl] acetate
PubChem CID176952765
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name[(2R,3S)-4-hydroxy-2-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(O)CN[C@@H]1Cc1ccc(O)cc1
InChIInChI=1S/C13H17NO4/c1-8(15)18-13-11(14-7-12(13)17)6-9-2-4-10(16)5-3-9/h2-5,11-14,16-17H,6-7H2,1H3/t11-,12?,13+/m1/s1
InChIKeyYEXDUWHXOFKCLS-YPHAAILGSA-N
XLogP0.20
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-hydroxy-2-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(2R,3S)-4-hydroxy-2-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl] acetate (CID 176952765) is [(2R,3S)-4-hydroxy-2-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-4-hydroxy-2-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(2R,3S)-4-hydroxy-2-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1C(O)CN[C@@H]1Cc1ccc(O)cc1.
What is the InChIKey of [(2R,3S)-4-hydroxy-2-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl] acetate?
The InChIKey is YEXDUWHXOFKCLS-YPHAAILGSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8(15)18-13-11(14-7-12(13)17)6-9-2-4-10(16)5-3-9/h2-5,11-14,16-17H,6-7H2,1H3/t11-,12?,13+/m1/s1.
What are the key properties of [(2R,3S)-4-hydroxy-2-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl] acetate?
[(2R,3S)-4-hydroxy-2-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl] acetate has a molecular weight of 251.28 g/mol, XLogP of 0.20, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-4-hydroxy-2-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 176952765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).