[(2R,3S)-3-[3-acetyl-6-(hydroxymethyl)-2,4-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate

C19H27NO6 — CID 155615897

IUPAC[(2R,3S)-3-[3-acetyl-6-(hydroxymethyl)-2,4-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate
SMILESCOc1cc(CO)c([C@@H]2CCN(C)[C@H]2COC(C)=O)c(OC)c1C(C)=O
InChIInChI=1S/C19H27NO6/c1-11(22)17-16(24-4)8-13(9-21)18(19(17)25-5)14-6-7-20(3)15(14)10-26-12(2)23/h8,14-15,21H,6-7,9-10H2,1-5H3/t14-,15+/m1/s1
InChIKeyZSMZVKVALQUVTK-CABCVRRESA-N
MW365.43 g/mol
LogP1.75
Rot. Bonds7

About [(2R,3S)-3-[3-acetyl-6-(hydroxymethyl)-2,4-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate

[(2R,3S)-3-[3-acetyl-6-(hydroxymethyl)-2,4-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate (PubChem CID 155615897) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is [(2R,3S)-3-[3-acetyl-6-(hydroxymethyl)-2,4-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S)-3-[3-acetyl-6-(hydroxymethyl)-2,4-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate
PubChem CID155615897
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name[(2R,3S)-3-[3-acetyl-6-(hydroxymethyl)-2,4-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate
SMILESCOc1cc(CO)c([C@@H]2CCN(C)[C@H]2COC(C)=O)c(OC)c1C(C)=O
InChIInChI=1S/C19H27NO6/c1-11(22)17-16(24-4)8-13(9-21)18(19(17)25-5)14-6-7-20(3)15(14)10-26-12(2)23/h8,14-15,21H,6-7,9-10H2,1-5H3/t14-,15+/m1/s1
InChIKeyZSMZVKVALQUVTK-CABCVRRESA-N
XLogP1.75
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,3S)-3-[3-acetyl-6-(hydroxymethyl)-2,4-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl 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

[2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-fluorobenzoate
CID 175784068
methyl 2-[(2R,3S)-3-(3-acetyl-2,4,6-trimethoxyphenyl)-1-methylpyrrolidin-2-yl]acetate
CID 175783980
[2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 2-chloro-3-(propan-2-ylamino)benzoate
CID 87384258
[3-[3-[3-[2-chloro-3-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate
CID 87384569
[(1R,2S)-2-(3-acetyl-2,4,6-trimethoxyphenyl)cyclohexyl] acetate
CID 22868491
(E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one
CID 53472452
(E)-3-(4-bromothiophen-2-yl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one
CID 53472538
1-[2-hydroxy-3-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]-6-methoxy-4-methylphenyl]ethanone
CID 164959426
1-[2-hydroxy-3-[4-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]ethanone
CID 87404895
1-[2-hydroxy-4,6-dimethoxy-3-(1-methylpyrrolidin-3-yl)phenyl]ethanone;methyl acetate
CID 144686827
1-[2-hydroxy-4,6-dimethoxy-3-[(3S)-1-methylpyrrolidin-3-yl]phenyl]ethanone
CID 148573605
(4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate
CID 166890344

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[3-acetyl-6-(hydroxymethyl)-2,4-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate?
The IUPAC name of [(2R,3S)-3-[3-acetyl-6-(hydroxymethyl)-2,4-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate (CID 155615897) is [(2R,3S)-3-[3-acetyl-6-(hydroxymethyl)-2,4-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S)-3-[3-acetyl-6-(hydroxymethyl)-2,4-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S)-3-[3-acetyl-6-(hydroxymethyl)-2,4-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate is COc1cc(CO)c([C@@H]2CCN(C)[C@H]2COC(C)=O)c(OC)c1C(C)=O.
What is the InChIKey of [(2R,3S)-3-[3-acetyl-6-(hydroxymethyl)-2,4-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate?
The InChIKey is ZSMZVKVALQUVTK-CABCVRRESA-N. The full InChI is InChI=1S/C19H27NO6/c1-11(22)17-16(24-4)8-13(9-21)18(19(17)25-5)14-6-7-20(3)15(14)10-26-12(2)23/h8,14-15,21H,6-7,9-10H2,1-5H3/t14-,15+/m1/s1.
What are the key properties of [(2R,3S)-3-[3-acetyl-6-(hydroxymethyl)-2,4-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate?
[(2R,3S)-3-[3-acetyl-6-(hydroxymethyl)-2,4-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate has a molecular weight of 365.43 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[3-acetyl-6-(hydroxymethyl)-2,4-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 155615897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).