[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxymethyl dihydrogen phosphate

C21H34NO8P — CID 67314911

IUPAC[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxymethyl dihydrogen phosphate
SMILESCOc1ccc(CCO[C@H]2CCCC[C@H]2N2CC[C@H](OCOP(=O)(O)O)C2)cc1OC
InChIInChI=1S/C21H34NO8P/c1-26-20-8-7-16(13-21(20)27-2)10-12-28-19-6-4-3-5-18(19)22-11-9-17(14-22)29-15-30-31(23,24)25/h7-8,13,17-19H,3-6,9-12,14-15H2,1-2H3,(H2,23,24,25)/t17-,18+,19-/m0/s1
InChIKeyQWAKTUORTSLTRS-OTWHNJEPSA-N
MW459.48 g/mol
LogP2.73
Rot. Bonds11

About [(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxymethyl dihydrogen phosphate

[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxymethyl dihydrogen phosphate (PubChem CID 67314911) has the molecular formula C21H34NO8P and a molecular weight of 459.48 g/mol. Its IUPAC name is [(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxymethyl dihydrogen phosphate.

Molecular Properties

Compound Name[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxymethyl dihydrogen phosphate
PubChem CID67314911
Molecular FormulaC21H34NO8P
Molecular Weight459.48 g/mol
Exact Mass459.20
IUPAC Name[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxymethyl dihydrogen phosphate
SMILESCOc1ccc(CCO[C@H]2CCCC[C@H]2N2CC[C@H](OCOP(=O)(O)O)C2)cc1OC
InChIInChI=1S/C21H34NO8P/c1-26-20-8-7-16(13-21(20)27-2)10-12-28-19-6-4-3-5-18(19)22-11-9-17(14-22)29-15-30-31(23,24)25/h7-8,13,17-19H,3-6,9-12,14-15H2,1-2H3,(H2,23,24,25)/t17-,18+,19-/m0/s1
InChIKeyQWAKTUORTSLTRS-OTWHNJEPSA-N
XLogP2.73
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine
CID 58637354
(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-[(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]pyrrolidine
CID 16735227
[1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-(4-bromobutyl)carbamate
CID 89040207
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 [(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxymethyl dihydrogen phosphate?
The IUPAC name of [(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxymethyl dihydrogen phosphate (CID 67314911) is [(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxymethyl dihydrogen phosphate.
What is the SMILES notation for [(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxymethyl dihydrogen phosphate?
The canonical SMILES for [(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxymethyl dihydrogen phosphate is COc1ccc(CCO[C@H]2CCCC[C@H]2N2CC[C@H](OCOP(=O)(O)O)C2)cc1OC.
What is the InChIKey of [(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxymethyl dihydrogen phosphate?
The InChIKey is QWAKTUORTSLTRS-OTWHNJEPSA-N. The full InChI is InChI=1S/C21H34NO8P/c1-26-20-8-7-16(13-21(20)27-2)10-12-28-19-6-4-3-5-18(19)22-11-9-17(14-22)29-15-30-31(23,24)25/h7-8,13,17-19H,3-6,9-12,14-15H2,1-2H3,(H2,23,24,25)/t17-,18+,19-/m0/s1.
What are the key properties of [(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxymethyl dihydrogen phosphate?
[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxymethyl dihydrogen phosphate has a molecular weight of 459.48 g/mol, XLogP of 2.73, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxymethyl dihydrogen phosphate is sourced from PubChem (CID 67314911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).