(3R)-1-[(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine

C27H37NO4 — CID 58637354

IUPAC(3R)-1-[(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine
SMILESCOc1ccc(CCO[C@@H]2CCCC[C@@H]2N2CC[C@@H](OCc3ccccc3)C2)cc1OC
InChIInChI=1S/C27H37NO4/c1-29-26-13-12-21(18-27(26)30-2)15-17-31-25-11-7-6-10-24(25)28-16-14-23(19-28)32-20-22-8-4-3-5-9-22/h3-5,8-9,12-13,18,23-25H,6-7,10-11,14-17,19-20H2,1-2H3/t23-,24+,25-/m1/s1
InChIKeySRABGMDKXZDXFJ-DSNGMDLFSA-N
MW439.60 g/mol
LogP4.87
Rot. Bonds10

About (3R)-1-[(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine

(3R)-1-[(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine (PubChem CID 58637354) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is (3R)-1-[(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine.

Molecular Properties

Compound Name(3R)-1-[(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine
PubChem CID58637354
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Name(3R)-1-[(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine
SMILESCOc1ccc(CCO[C@@H]2CCCC[C@@H]2N2CC[C@@H](OCc3ccccc3)C2)cc1OC
InChIInChI=1S/C27H37NO4/c1-29-26-13-12-21(18-27(26)30-2)15-17-31-25-11-7-6-10-24(25)28-16-14-23(19-28)32-20-22-8-4-3-5-9-22/h3-5,8-9,12-13,18,23-25H,6-7,10-11,14-17,19-20H2,1-2H3/t23-,24+,25-/m1/s1
InChIKeySRABGMDKXZDXFJ-DSNGMDLFSA-N
XLogP4.87
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;1-(3,4-dimethoxyphenyl)-2-[(1R)-2-[(3R)-3-phenylmethoxypyrrolidin-1-yl]cyclohexyl]oxyethanone
CID 159931128
[1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate
CID 66877779
(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
1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidine
CID 16735227
(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;hydrochloride
CID 11773573
[(3S)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate
CID 67314410
[(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate
CID 67314134
1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]piperazine
CID 16737718
(3S)-1-[(1R,2R)-2-[2-[3,4-bis(trideuterio(113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 76974269

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine?
The IUPAC name of (3R)-1-[(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine (CID 58637354) is (3R)-1-[(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine.
What is the SMILES notation for (3R)-1-[(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine?
The canonical SMILES for (3R)-1-[(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine is COc1ccc(CCO[C@@H]2CCCC[C@@H]2N2CC[C@@H](OCc3ccccc3)C2)cc1OC.
What is the InChIKey of (3R)-1-[(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine?
The InChIKey is SRABGMDKXZDXFJ-DSNGMDLFSA-N. The full InChI is InChI=1S/C27H37NO4/c1-29-26-13-12-21(18-27(26)30-2)15-17-31-25-11-7-6-10-24(25)28-16-14-23(19-28)32-20-22-8-4-3-5-9-22/h3-5,8-9,12-13,18,23-25H,6-7,10-11,14-17,19-20H2,1-2H3/t23-,24+,25-/m1/s1.
What are the key properties of (3R)-1-[(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine?
(3R)-1-[(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine has a molecular weight of 439.60 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine is sourced from PubChem (CID 58637354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).