[1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate

C22H33NO5 — CID 66877779

IUPAC[1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate
SMILESCOc1ccc(CCOC2CCCCC2N2CCC(OC(C)=O)C2)cc1OC
InChIInChI=1S/C22H33NO5/c1-16(24)28-18-10-12-23(15-18)19-6-4-5-7-20(19)27-13-11-17-8-9-21(25-2)22(14-17)26-3/h8-9,14,18-20H,4-7,10-13,15H2,1-3H3
InChIKeyRUPYYTQCIFYKNJ-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.21
Rot. Bonds8

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

[1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate (PubChem CID 66877779) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is [1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate
PubChem CID66877779
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name[1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate
SMILESCOc1ccc(CCOC2CCCCC2N2CCC(OC(C)=O)C2)cc1OC
InChIInChI=1S/C22H33NO5/c1-16(24)28-18-10-12-23(15-18)19-6-4-5-7-20(19)27-13-11-17-8-9-21(25-2)22(14-17)26-3/h8-9,14,18-20H,4-7,10-13,15H2,1-3H3
InChIKeyRUPYYTQCIFYKNJ-UHFFFAOYSA-N
XLogP3.21
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(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
(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
[(3R)-1-[(1R,2S)-2-[3-(3,4-dimethoxyphenyl)propyl]cyclohexyl]pyrrolidin-3-yl] acetate
CID 143260747
[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxymethyl dihydrogen phosphate
CID 67314911
(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;hydrochloride
CID 11773573
(3R)-1-[(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine
CID 58637354
1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidine
CID 16735227
[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-(ethenylideneamino)butyl]carbamate
CID 59432718

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate (CID 66877779) is [1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate is COc1ccc(CCOC2CCCCC2N2CCC(OC(C)=O)C2)cc1OC.
What is the InChIKey of [1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate?
The InChIKey is RUPYYTQCIFYKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5/c1-16(24)28-18-10-12-23(15-18)19-6-4-5-7-20(19)27-13-11-17-8-9-21(25-2)22(14-17)26-3/h8-9,14,18-20H,4-7,10-13,15H2,1-3H3.
What are the key properties of [1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate?
[1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate has a molecular weight of 391.51 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 66877779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).