[(3R)-1-[(1R,2S)-2-[3-(3,4-dimethoxyphenyl)propyl]cyclohexyl]pyrrolidin-3-yl] acetate

C23H35NO4 — CID 143260747

IUPAC[(3R)-1-[(1R,2S)-2-[3-(3,4-dimethoxyphenyl)propyl]cyclohexyl]pyrrolidin-3-yl] acetate
SMILESCOc1ccc(CCC[C@@H]2CCCC[C@H]2N2CC[C@@H](OC(C)=O)C2)cc1OC
InChIInChI=1S/C23H35NO4/c1-17(25)28-20-13-14-24(16-20)21-10-5-4-8-19(21)9-6-7-18-11-12-22(26-2)23(15-18)27-3/h11-12,15,19-21H,4-10,13-14,16H2,1-3H3/t19-,20+,21+/m0/s1
InChIKeyMUGPEFVORODJDT-PWRODBHTSA-N
MW389.54 g/mol
LogP4.22
Rot. Bonds8

About [(3R)-1-[(1R,2S)-2-[3-(3,4-dimethoxyphenyl)propyl]cyclohexyl]pyrrolidin-3-yl] acetate

[(3R)-1-[(1R,2S)-2-[3-(3,4-dimethoxyphenyl)propyl]cyclohexyl]pyrrolidin-3-yl] acetate (PubChem CID 143260747) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is [(3R)-1-[(1R,2S)-2-[3-(3,4-dimethoxyphenyl)propyl]cyclohexyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-1-[(1R,2S)-2-[3-(3,4-dimethoxyphenyl)propyl]cyclohexyl]pyrrolidin-3-yl] acetate
PubChem CID143260747
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Name[(3R)-1-[(1R,2S)-2-[3-(3,4-dimethoxyphenyl)propyl]cyclohexyl]pyrrolidin-3-yl] acetate
SMILESCOc1ccc(CCC[C@@H]2CCCC[C@H]2N2CC[C@@H](OC(C)=O)C2)cc1OC
InChIInChI=1S/C23H35NO4/c1-17(25)28-20-13-14-24(16-20)21-10-5-4-8-19(21)9-6-7-18-11-12-22(26-2)23(15-18)27-3/h11-12,15,19-21H,4-10,13-14,16H2,1-3H3/t19-,20+,21+/m0/s1
InChIKeyMUGPEFVORODJDT-PWRODBHTSA-N
XLogP4.22
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R)-1-[(1R,2S)-2-[3-(3,4-dimethoxyphenyl)propyl]cyclohexyl]pyrrolidin-3-yl] acetate with MolForge

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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-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate
CID 67314134
[(3S)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate
CID 67314410
[1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-(4-bromobutyl)carbamate
CID 89040207
[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxymethyl dihydrogen phosphate
CID 67314911
[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-(ethenylideneamino)butyl]carbamate
CID 59432718
2-[[7-[1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]-methylamino]ethanesulfonic acid
CID 87353015
2-[[7-[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]-methylamino]ethanesulfonic acid
CID 87352772
1-(4-cyclohexylpiperazin-1-yl)-4-(3,4-dimethoxyphenyl)butan-1-one
CID 18456269
(3R)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 11268116
(3R)-1-[(1R,2S)-2-[2-[3,4-di((113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 11639643
1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 59679744

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(1R,2S)-2-[3-(3,4-dimethoxyphenyl)propyl]cyclohexyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3R)-1-[(1R,2S)-2-[3-(3,4-dimethoxyphenyl)propyl]cyclohexyl]pyrrolidin-3-yl] acetate (CID 143260747) is [(3R)-1-[(1R,2S)-2-[3-(3,4-dimethoxyphenyl)propyl]cyclohexyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3R)-1-[(1R,2S)-2-[3-(3,4-dimethoxyphenyl)propyl]cyclohexyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3R)-1-[(1R,2S)-2-[3-(3,4-dimethoxyphenyl)propyl]cyclohexyl]pyrrolidin-3-yl] acetate is COc1ccc(CCC[C@@H]2CCCC[C@H]2N2CC[C@@H](OC(C)=O)C2)cc1OC.
What is the InChIKey of [(3R)-1-[(1R,2S)-2-[3-(3,4-dimethoxyphenyl)propyl]cyclohexyl]pyrrolidin-3-yl] acetate?
The InChIKey is MUGPEFVORODJDT-PWRODBHTSA-N. The full InChI is InChI=1S/C23H35NO4/c1-17(25)28-20-13-14-24(16-20)21-10-5-4-8-19(21)9-6-7-18-11-12-22(26-2)23(15-18)27-3/h11-12,15,19-21H,4-10,13-14,16H2,1-3H3/t19-,20+,21+/m0/s1.
What are the key properties of [(3R)-1-[(1R,2S)-2-[3-(3,4-dimethoxyphenyl)propyl]cyclohexyl]pyrrolidin-3-yl] acetate?
[(3R)-1-[(1R,2S)-2-[3-(3,4-dimethoxyphenyl)propyl]cyclohexyl]pyrrolidin-3-yl] acetate has a molecular weight of 389.54 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(1R,2S)-2-[3-(3,4-dimethoxyphenyl)propyl]cyclohexyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 143260747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).