1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine

C27H31NO3 — CID 18426108

IUPAC1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine
SMILESCN1CC(OCc2ccccc2)C(OCc2ccccc2)C1COCc1ccccc1
InChIInChI=1S/C27H31NO3/c1-28-17-26(30-19-23-13-7-3-8-14-23)27(31-20-24-15-9-4-10-16-24)25(28)21-29-18-22-11-5-2-6-12-22/h2-16,25-27H,17-21H2,1H3
InChIKeyVIJATBGUXVYNNB-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.69
Rot. Bonds10

About 1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine

1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine (PubChem CID 18426108) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine.

Molecular Properties

Compound Name1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine
PubChem CID18426108
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine
SMILESCN1CC(OCc2ccccc2)C(OCc2ccccc2)C1COCc1ccccc1
InChIInChI=1S/C27H31NO3/c1-28-17-26(30-19-23-13-7-3-8-14-23)27(31-20-24-15-9-4-10-16-24)25(28)21-29-18-22-11-5-2-6-12-22/h2-16,25-27H,17-21H2,1H3
InChIKeyVIJATBGUXVYNNB-UHFFFAOYSA-N
XLogP4.69
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine
CID 158056733
(2S,3R,4R,5S)-1-butyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 69117610
(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934
2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethanol
CID 45357835
(2S,3R,4R,5S)-1-(2-fluorophenyl)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 168862021
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine
CID 44820250
(3R,4S,5S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(trimethylsilylmethyl)piperidin-3-ol
CID 173332615
1-[(4-methoxyphenyl)methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 58622824
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2-thiophen-2-ylethyl)piperidine
CID 157039498
1-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine
CID 75583196
[(2S)-2,5-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine?
The IUPAC name of 1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine (CID 18426108) is 1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine.
What is the SMILES notation for 1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine?
The canonical SMILES for 1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine is CN1CC(OCc2ccccc2)C(OCc2ccccc2)C1COCc1ccccc1.
What is the InChIKey of 1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine?
The InChIKey is VIJATBGUXVYNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c1-28-17-26(30-19-23-13-7-3-8-14-23)27(31-20-24-15-9-4-10-16-24)25(28)21-29-18-22-11-5-2-6-12-22/h2-16,25-27H,17-21H2,1H3.
What are the key properties of 1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine?
1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine has a molecular weight of 417.55 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine is sourced from PubChem (CID 18426108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).