[2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-fluorobenzoate

C25H28FNO7 — CID 175784068

IUPAC[2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-fluorobenzoate
SMILESCOc1cc(OC)c([C@H]2CCN(C)[C@@H]2COC(C)=O)c(OC(=O)c2ccc(F)cc2)c1C(C)=O
InChIInChI=1S/C25H28FNO7/c1-14(28)22-20(31-4)12-21(32-5)23(18-10-11-27(3)19(18)13-33-15(2)29)24(22)34-25(30)16-6-8-17(26)9-7-16/h6-9,12,18-19H,10-11,13H2,1-5H3/t18-,19+/m0/s1
InChIKeyUEDUJENGBBQDLF-RBUKOAKNSA-N
MW473.50 g/mol
LogP3.62
Rot. Bonds8

About [2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-fluorobenzoate

[2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-fluorobenzoate (PubChem CID 175784068) has the molecular formula C25H28FNO7 and a molecular weight of 473.50 g/mol. Its IUPAC name is [2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-fluorobenzoate
PubChem CID175784068
Molecular FormulaC25H28FNO7
Molecular Weight473.50 g/mol
Exact Mass473.18
IUPAC Name[2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-fluorobenzoate
SMILESCOc1cc(OC)c([C@H]2CCN(C)[C@@H]2COC(C)=O)c(OC(=O)c2ccc(F)cc2)c1C(C)=O
InChIInChI=1S/C25H28FNO7/c1-14(28)22-20(31-4)12-21(32-5)23(18-10-11-27(3)19(18)13-33-15(2)29)24(22)34-25(30)16-6-8-17(26)9-7-16/h6-9,12,18-19H,10-11,13H2,1-5H3/t18-,19+/m0/s1
InChIKeyUEDUJENGBBQDLF-RBUKOAKNSA-N
XLogP3.62
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 2-chloro-3-(propan-2-ylamino)benzoate
CID 87384258
[(2R,3S)-3-[3-acetyl-6-(hydroxymethyl)-2,4-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate
CID 155615897
methyl 2-[(2R,3S)-3-(3-acetyl-2,4,6-trimethoxyphenyl)-1-methylpyrrolidin-2-yl]acetate
CID 175783980
(E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one
CID 53472452
N-[2-[(4aS,9aR)-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridin-2-yl]ethyl]-4-fluorobenzamide;hydrochloride
CID 67754305
(E)-3-(2-chlorophenyl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one
CID 53472357
1-(4-fluoro-2,6-dimethoxyphenyl)ethanone
CID 117287701
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
[4-[(4-fluorobenzoyl)oxymethyl]cyclohexyl]methyl 4-fluorobenzoate
CID 59172643
(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

Frequently Asked Questions

What is the IUPAC name of [2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-fluorobenzoate?
The IUPAC name of [2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-fluorobenzoate (CID 175784068) is [2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-fluorobenzoate.
What is the SMILES notation for [2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-fluorobenzoate?
The canonical SMILES for [2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-fluorobenzoate is COc1cc(OC)c([C@H]2CCN(C)[C@@H]2COC(C)=O)c(OC(=O)c2ccc(F)cc2)c1C(C)=O.
What is the InChIKey of [2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-fluorobenzoate?
The InChIKey is UEDUJENGBBQDLF-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H28FNO7/c1-14(28)22-20(31-4)12-21(32-5)23(18-10-11-27(3)19(18)13-33-15(2)29)24(22)34-25(30)16-6-8-17(26)9-7-16/h6-9,12,18-19H,10-11,13H2,1-5H3/t18-,19+/m0/s1.
What are the key properties of [2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-fluorobenzoate?
[2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-fluorobenzoate has a molecular weight of 473.50 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-fluorobenzoate is sourced from PubChem (CID 175784068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).