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

C14H19NO4 — CID 6604369

IUPAC[(2S,3R,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
SMILESCOc1ccc(C[C@@H]2NC[C@H](O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13-,14+/m0/s1
InChIKeyYKJYKKNCCRKFSL-MELADBBJSA-N
MW265.31 g/mol
LogP0.50
Rot. Bonds4

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

[(2S,3R,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate (PubChem CID 6604369) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is [(2S,3R,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
PubChem CID6604369
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name[(2S,3R,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
SMILESCOc1ccc(C[C@@H]2NC[C@H](O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13-,14+/m0/s1
InChIKeyYKJYKKNCCRKFSL-MELADBBJSA-N
XLogP0.50
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(2S,3R,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate (CID 6604369) is [(2S,3R,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate is COc1ccc(C[C@@H]2NC[C@H](O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(2S,3R,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate?
The InChIKey is YKJYKKNCCRKFSL-MELADBBJSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13-,14+/m0/s1.
What are the key properties of [(2S,3R,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate?
[(2S,3R,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate has a molecular weight of 265.31 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 6604369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).