(2S)-1-[[2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyselanylphenyl]methyl]-2-(methoxymethyl)pyrrolidine

C23H35NO2Se — CID 139265173

IUPAC(2S)-1-[[2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyselanylphenyl]methyl]-2-(methoxymethyl)pyrrolidine
SMILESC=C[C@](C)(CCC=C(C)C)O[Se]c1ccccc1CN1CCC[C@H]1COC
InChIInChI=1S/C23H35NO2Se/c1-6-23(4,15-9-11-19(2)3)26-27-22-14-8-7-12-20(22)17-24-16-10-13-21(24)18-25-5/h6-8,11-12,14,21H,1,9-10,13,15-18H2,2-5H3/t21-,23+/m0/s1
InChIKeyREFCQMSDHGIBLE-JTHBVZDNSA-N
MW436.50 g/mol
LogP4.25
Rot. Bonds11

About (2S)-1-[[2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyselanylphenyl]methyl]-2-(methoxymethyl)pyrrolidine

(2S)-1-[[2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyselanylphenyl]methyl]-2-(methoxymethyl)pyrrolidine (PubChem CID 139265173) has the molecular formula C23H35NO2Se and a molecular weight of 436.50 g/mol. Its IUPAC name is (2S)-1-[[2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyselanylphenyl]methyl]-2-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-1-[[2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyselanylphenyl]methyl]-2-(methoxymethyl)pyrrolidine
PubChem CID139265173
Molecular FormulaC23H35NO2Se
Molecular Weight436.50 g/mol
Exact Mass437.18
IUPAC Name(2S)-1-[[2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyselanylphenyl]methyl]-2-(methoxymethyl)pyrrolidine
SMILESC=C[C@](C)(CCC=C(C)C)O[Se]c1ccccc1CN1CCC[C@H]1COC
InChIInChI=1S/C23H35NO2Se/c1-6-23(4,15-9-11-19(2)3)26-27-22-14-8-7-12-20(22)17-24-16-10-13-21(24)18-25-5/h6-8,11-12,14,21H,1,9-10,13,15-18H2,2-5H3/t21-,23+/m0/s1
InChIKeyREFCQMSDHGIBLE-JTHBVZDNSA-N
XLogP4.25
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-benzylpyrrolidin-2-yl]methanol
CID 719760
2-(1-Benzylpyrrolidin-2-yl)propan-2-ol
CID 22278632
Oxazolidine, 3-(1-phenylbutyl)-, hydrochloride
CID 3056418
[(2R)-1-[(4-undecylphenyl)methyl]pyrrolidin-2-yl]methyl acetate;hydrochloride
CID 162647907
(1-Benzylpyrrolidin-2-yl)methanol
CID 562951
(S)-2-(1-benzylpyrrolidin-2-yl)propan-2-ol
CID 10554200
(2S,4R)-1-benzyl-2-(fluoromethyl)-4-methoxypyrrolidine
CID 135010272
3-(1-Benzyl-2-pyrrolidinyl)-3-pentanol
CID 15207435
[(2S,4R)-1-benzyl-4-methoxypyrrolidin-2-yl]methanol
CID 59971155
(1-Benzyl-4-methyl-pyrrolidin-2-yl)methanol
CID 67931404
((2R,4R)-1-benzyl-4-methylpyrrolidin-2-yl)methanol
CID 67986287
1-Benzyl-2-(ethoxymethyl)-2-(trifluoromethyl)pyrrolidine
CID 122202996

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyselanylphenyl]methyl]-2-(methoxymethyl)pyrrolidine?
The IUPAC name of (2S)-1-[[2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyselanylphenyl]methyl]-2-(methoxymethyl)pyrrolidine (CID 139265173) is (2S)-1-[[2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyselanylphenyl]methyl]-2-(methoxymethyl)pyrrolidine.
What is the SMILES notation for (2S)-1-[[2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyselanylphenyl]methyl]-2-(methoxymethyl)pyrrolidine?
The canonical SMILES for (2S)-1-[[2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyselanylphenyl]methyl]-2-(methoxymethyl)pyrrolidine is C=C[C@](C)(CCC=C(C)C)O[Se]c1ccccc1CN1CCC[C@H]1COC.
What is the InChIKey of (2S)-1-[[2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyselanylphenyl]methyl]-2-(methoxymethyl)pyrrolidine?
The InChIKey is REFCQMSDHGIBLE-JTHBVZDNSA-N. The full InChI is InChI=1S/C23H35NO2Se/c1-6-23(4,15-9-11-19(2)3)26-27-22-14-8-7-12-20(22)17-24-16-10-13-21(24)18-25-5/h6-8,11-12,14,21H,1,9-10,13,15-18H2,2-5H3/t21-,23+/m0/s1.
What are the key properties of (2S)-1-[[2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyselanylphenyl]methyl]-2-(methoxymethyl)pyrrolidine?
(2S)-1-[[2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyselanylphenyl]methyl]-2-(methoxymethyl)pyrrolidine has a molecular weight of 436.50 g/mol, XLogP of 4.25, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyselanylphenyl]methyl]-2-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 139265173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).