[(3R)-1-[(1R,2R)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]-2,5-dioxopyrrolidin-3-yl] acetate

C22H29NO6 — CID 70642133

IUPAC[(3R)-1-[(1R,2R)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]-2,5-dioxopyrrolidin-3-yl] acetate
SMILESCOc1ccc(CCO[C@@H]2CCCC[C@H]2N2C(=O)C[C@@H](OC(C)=O)C2=O)cc1C
InChIInChI=1S/C22H29NO6/c1-14-12-16(8-9-18(14)27-3)10-11-28-19-7-5-4-6-17(19)23-21(25)13-20(22(23)26)29-15(2)24/h8-9,12,17,19-20H,4-7,10-11,13H2,1-3H3/t17-,19-,20-/m1/s1
InChIKeyTWQZSFPBPOYQDO-MISYRCLQSA-N
MW403.48 g/mol
LogP2.56
Rot. Bonds7

About [(3R)-1-[(1R,2R)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]-2,5-dioxopyrrolidin-3-yl] acetate

[(3R)-1-[(1R,2R)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]-2,5-dioxopyrrolidin-3-yl] acetate (PubChem CID 70642133) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is [(3R)-1-[(1R,2R)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]-2,5-dioxopyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-1-[(1R,2R)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]-2,5-dioxopyrrolidin-3-yl] acetate
PubChem CID70642133
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name[(3R)-1-[(1R,2R)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]-2,5-dioxopyrrolidin-3-yl] acetate
SMILESCOc1ccc(CCO[C@@H]2CCCC[C@H]2N2C(=O)C[C@@H](OC(C)=O)C2=O)cc1C
InChIInChI=1S/C22H29NO6/c1-14-12-16(8-9-18(14)27-3)10-11-28-19-7-5-4-6-17(19)23-21(25)13-20(22(23)26)29-15(2)24/h8-9,12,17,19-20H,4-7,10-11,13H2,1-3H3/t17-,19-,20-/m1/s1
InChIKeyTWQZSFPBPOYQDO-MISYRCLQSA-N
XLogP2.56
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate
CID 66877779
(3R)-1-[(1S,2S)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;sulfane;hydrochloride
CID 169425207
cis-(1S,2R)-2-[2-(3-methoxy-4-methylphenyl)ethoxy]cyclohexan-1-ol
CID 71159032
1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidine
CID 16735227
[2,5-dihydroxy-1-[(1R,2R)-2-[2-[4-methoxy-3-(trideuteriomethoxy)phenyl]ethoxy]cyclohexyl]pyrrol-3-yl] acetate
CID 91389548
(3R)-3-hydroxy-1-[(1R,2S)-2-(2-phenylethoxy)cyclohexyl]pyrrolidine-2,5-dione
CID 118531813
(3S)-3-hydroxy-1-[(1R,2S)-2-(2-phenylethoxy)cyclohexyl]pyrrolidine-2,5-dione
CID 118531814
(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxamide
CID 126658675
(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylic acid
CID 126658672
(3R)-1-[(1S,2S)-2-[2-(3-methoxy-4-methylphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 58637355
4-[[(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]butan-2-one
CID 67478147
(3R)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 11268116

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(1R,2R)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]-2,5-dioxopyrrolidin-3-yl] acetate?
The IUPAC name of [(3R)-1-[(1R,2R)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]-2,5-dioxopyrrolidin-3-yl] acetate (CID 70642133) is [(3R)-1-[(1R,2R)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]-2,5-dioxopyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3R)-1-[(1R,2R)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]-2,5-dioxopyrrolidin-3-yl] acetate?
The canonical SMILES for [(3R)-1-[(1R,2R)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]-2,5-dioxopyrrolidin-3-yl] acetate is COc1ccc(CCO[C@@H]2CCCC[C@H]2N2C(=O)C[C@@H](OC(C)=O)C2=O)cc1C.
What is the InChIKey of [(3R)-1-[(1R,2R)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]-2,5-dioxopyrrolidin-3-yl] acetate?
The InChIKey is TWQZSFPBPOYQDO-MISYRCLQSA-N. The full InChI is InChI=1S/C22H29NO6/c1-14-12-16(8-9-18(14)27-3)10-11-28-19-7-5-4-6-17(19)23-21(25)13-20(22(23)26)29-15(2)24/h8-9,12,17,19-20H,4-7,10-11,13H2,1-3H3/t17-,19-,20-/m1/s1.
What are the key properties of [(3R)-1-[(1R,2R)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]-2,5-dioxopyrrolidin-3-yl] acetate?
[(3R)-1-[(1R,2R)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]-2,5-dioxopyrrolidin-3-yl] acetate has a molecular weight of 403.48 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(1R,2R)-2-[2-(4-methoxy-3-methylphenyl)ethoxy]cyclohexyl]-2,5-dioxopyrrolidin-3-yl] acetate is sourced from PubChem (CID 70642133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).