(3S)-3-(2,5-dimethoxyphenyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidine

C17H25NO2 — CID 95134904

IUPAC(3S)-3-(2,5-dimethoxyphenyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidine
SMILESC/C=C(\C)CN1CC[C@@H](c2cc(OC)ccc2OC)C1
InChIInChI=1S/C17H25NO2/c1-5-13(2)11-18-9-8-14(12-18)16-10-15(19-3)6-7-17(16)20-4/h5-7,10,14H,8-9,11-12H2,1-4H3/b13-5+/t14-/m1/s1
InChIKeyRYLBOMBMOILHHT-BRRGFWCPSA-N
MW275.39 g/mol
LogP3.46
Rot. Bonds5

About (3S)-3-(2,5-dimethoxyphenyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidine

(3S)-3-(2,5-dimethoxyphenyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidine (PubChem CID 95134904) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (3S)-3-(2,5-dimethoxyphenyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-(2,5-dimethoxyphenyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidine
PubChem CID95134904
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(3S)-3-(2,5-dimethoxyphenyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidine
SMILESC/C=C(\C)CN1CC[C@@H](c2cc(OC)ccc2OC)C1
InChIInChI=1S/C17H25NO2/c1-5-13(2)11-18-9-8-14(12-18)16-10-15(19-3)6-7-17(16)20-4/h5-7,10,14H,8-9,11-12H2,1-4H3/b13-5+/t14-/m1/s1
InChIKeyRYLBOMBMOILHHT-BRRGFWCPSA-N
XLogP3.46
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 135101627
2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methylphenol
CID 95129075
(3R)-3-(2,5-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine
CID 95135764
2-[[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-imidazole
CID 50953533
4-chloro-1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]pyrazole
CID 135110123
1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]benzimidazole
CID 135098174
2-(5-acetylthiophen-3-yl)-1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 70766776
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 70755395
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 70712972
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 70741338
2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 95714982
1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,5-dimethoxyphenyl)piperidine
CID 58772326

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,5-dimethoxyphenyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidine?
The IUPAC name of (3S)-3-(2,5-dimethoxyphenyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidine (CID 95134904) is (3S)-3-(2,5-dimethoxyphenyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidine.
What is the SMILES notation for (3S)-3-(2,5-dimethoxyphenyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidine?
The canonical SMILES for (3S)-3-(2,5-dimethoxyphenyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidine is C/C=C(\C)CN1CC[C@@H](c2cc(OC)ccc2OC)C1.
What is the InChIKey of (3S)-3-(2,5-dimethoxyphenyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidine?
The InChIKey is RYLBOMBMOILHHT-BRRGFWCPSA-N. The full InChI is InChI=1S/C17H25NO2/c1-5-13(2)11-18-9-8-14(12-18)16-10-15(19-3)6-7-17(16)20-4/h5-7,10,14H,8-9,11-12H2,1-4H3/b13-5+/t14-/m1/s1.
What are the key properties of (3S)-3-(2,5-dimethoxyphenyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidine?
(3S)-3-(2,5-dimethoxyphenyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidine has a molecular weight of 275.39 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,5-dimethoxyphenyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidine is sourced from PubChem (CID 95134904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).