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

C24H38N2O5 — CID 67314134

IUPAC[(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate
SMILESCOc1ccc(CCO[C@H]2CCCC[C@@H]2N2CC[C@@H](OC(=O)CN(C)C)C2)cc1OC
InChIInChI=1S/C24H38N2O5/c1-25(2)17-24(27)31-19-11-13-26(16-19)20-7-5-6-8-21(20)30-14-12-18-9-10-22(28-3)23(15-18)29-4/h9-10,15,19-21H,5-8,11-14,16-17H2,1-4H3/t19-,20+,21+/m1/s1
InChIKeyWQCVVYYRERXVQT-HKBOAZHASA-N
MW434.58 g/mol
LogP2.75
Rot. Bonds10

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

[(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate (PubChem CID 67314134) has the molecular formula C24H38N2O5 and a molecular weight of 434.58 g/mol. Its IUPAC name is [(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate
PubChem CID67314134
Molecular FormulaC24H38N2O5
Molecular Weight434.58 g/mol
Exact Mass434.28
IUPAC Name[(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate
SMILESCOc1ccc(CCO[C@H]2CCCC[C@@H]2N2CC[C@@H](OC(=O)CN(C)C)C2)cc1OC
InChIInChI=1S/C24H38N2O5/c1-25(2)17-24(27)31-19-11-13-26(16-19)20-7-5-6-8-21(20)30-14-12-18-9-10-22(28-3)23(15-18)29-4/h9-10,15,19-21H,5-8,11-14,16-17H2,1-4H3/t19-,20+,21+/m1/s1
InChIKeyWQCVVYYRERXVQT-HKBOAZHASA-N
XLogP2.75
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate
CID 67314410
[1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate
CID 66877779
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-[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate?
The IUPAC name of [(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate (CID 67314134) is [(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate.
What is the SMILES notation for [(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate?
The canonical SMILES for [(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate is COc1ccc(CCO[C@H]2CCCC[C@@H]2N2CC[C@@H](OC(=O)CN(C)C)C2)cc1OC.
What is the InChIKey of [(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate?
The InChIKey is WQCVVYYRERXVQT-HKBOAZHASA-N. The full InChI is InChI=1S/C24H38N2O5/c1-25(2)17-24(27)31-19-11-13-26(16-19)20-7-5-6-8-21(20)30-14-12-18-9-10-22(28-3)23(15-18)29-4/h9-10,15,19-21H,5-8,11-14,16-17H2,1-4H3/t19-,20+,21+/m1/s1.
What are the key properties of [(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate?
[(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate has a molecular weight of 434.58 g/mol, XLogP of 2.75, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate is sourced from PubChem (CID 67314134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).