[(2R,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-3-yl] acetate

C14H20NO4+ — CID 11869389

IUPAC[(2R,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-3-yl] acetate
SMILESCOc1ccc(C[C@H]2[NH2+]C[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/p+1/t12-,13-,14-/m1/s1
InChIKeyYKJYKKNCCRKFSL-MGPQQGTHSA-O
MW266.32 g/mol
LogP-0.52
Rot. Bonds4

About [(2R,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-3-yl] acetate

[(2R,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-3-yl] acetate (PubChem CID 11869389) has the molecular formula C14H20NO4+ and a molecular weight of 266.32 g/mol. Its IUPAC name is [(2R,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-3-yl] acetate
PubChem CID11869389
Molecular FormulaC14H20NO4+
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name[(2R,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-3-yl] acetate
SMILESCOc1ccc(C[C@H]2[NH2+]C[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/p+1/t12-,13-,14-/m1/s1
InChIKeyYKJYKKNCCRKFSL-MGPQQGTHSA-O
XLogP-0.52
TPSA72.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2R,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-3-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4S)-1-acetyl-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
CID 170419726
[(3R,4S,5R)-4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl] acetate
CID 134863514
[(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate
CID 21307890
[(2R,4S,5S)-3-acetamido-5-ethoxy-2-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl] acetate
CID 171122324
[4-[(3-methyloxiran-2-yl)methyl]phenyl] acetate
CID 57259338
3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid
CID 118903320
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate
CID 56833992
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate
CID 171123191
1-(cyclopropylmethyl)-4-methoxybenzene
CID 6422476
[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
CID 155160735
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
2-[(4-methoxyphenyl)methyl]cyclohexan-1-ol
CID 13024939

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-3-yl] acetate?
The IUPAC name of [(2R,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-3-yl] acetate (CID 11869389) is [(2R,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-3-yl] acetate is COc1ccc(C[C@H]2[NH2+]C[C@@H](O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(2R,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-3-yl] acetate?
The InChIKey is YKJYKKNCCRKFSL-MGPQQGTHSA-O. 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/p+1/t12-,13-,14-/m1/s1.
What are the key properties of [(2R,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-3-yl] acetate?
[(2R,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-3-yl] acetate has a molecular weight of 266.32 g/mol, XLogP of -0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-3-yl] acetate is sourced from PubChem (CID 11869389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).