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

C16H21NO5 — CID 170419726

IUPAC[(2R,3S,4S)-1-acetyl-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
SMILESCOc1ccc(C[C@@H]2[C@H](OC(C)=O)[C@@H](O)CN2C(C)=O)cc1
InChIInChI=1S/C16H21NO5/c1-10(18)17-9-15(20)16(22-11(2)19)14(17)8-12-4-6-13(21-3)7-5-12/h4-7,14-16,20H,8-9H2,1-3H3/t14-,15+,16+/m1/s1
InChIKeyRCUMKIRPZSHPGX-PMPSAXMXSA-N
MW307.35 g/mol
LogP0.76
Rot. Bonds4

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

[(2R,3S,4S)-1-acetyl-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate (PubChem CID 170419726) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is [(2R,3S,4S)-1-acetyl-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S)-1-acetyl-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
PubChem CID170419726
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name[(2R,3S,4S)-1-acetyl-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
SMILESCOc1ccc(C[C@@H]2[C@H](OC(C)=O)[C@@H](O)CN2C(C)=O)cc1
InChIInChI=1S/C16H21NO5/c1-10(18)17-9-15(20)16(22-11(2)19)14(17)8-12-4-6-13(21-3)7-5-12/h4-7,14-16,20H,8-9H2,1-3H3/t14-,15+,16+/m1/s1
InChIKeyRCUMKIRPZSHPGX-PMPSAXMXSA-N
XLogP0.76
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-acetyl-2-[(3-bromo-4-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl] acetate
CID 4868267
3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid
CID 118903320
[(2R,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-3-yl] acetate
CID 11869389
benzyl (2S,3R,4R)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 11610121
1-[(1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]ethanone
CID 11077426
[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
CID 155160735
[(3R,4S,5R)-4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl] acetate
CID 134863514
[(3R,4S,5S,6R)-1-acetyl-4-hydroxy-6-[(4-methoxyphenoxy)methyl]-5-[(4-methoxyphenyl)methoxy]piperidin-3-yl] benzoate
CID 101233637
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl] acetate
CID 46898261
[(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate
CID 21307890
benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate
CID 140788019
(2S)-1-acetyl-4-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide
CID 95811271

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-1-acetyl-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(2R,3S,4S)-1-acetyl-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate (CID 170419726) is [(2R,3S,4S)-1-acetyl-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S)-1-acetyl-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S)-1-acetyl-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate is COc1ccc(C[C@@H]2[C@H](OC(C)=O)[C@@H](O)CN2C(C)=O)cc1.
What is the InChIKey of [(2R,3S,4S)-1-acetyl-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate?
The InChIKey is RCUMKIRPZSHPGX-PMPSAXMXSA-N. The full InChI is InChI=1S/C16H21NO5/c1-10(18)17-9-15(20)16(22-11(2)19)14(17)8-12-4-6-13(21-3)7-5-12/h4-7,14-16,20H,8-9H2,1-3H3/t14-,15+,16+/m1/s1.
What are the key properties of [(2R,3S,4S)-1-acetyl-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate?
[(2R,3S,4S)-1-acetyl-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate has a molecular weight of 307.35 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-1-acetyl-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 170419726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).