3-[2-(2-tert-butyl-4-fluorophenyl)ethyl]-1-(3-methoxybuta-1,3-dien-2-yl)pyrrolidine

C21H30FNO — CID 126490336

IUPAC3-[2-(2-tert-butyl-4-fluorophenyl)ethyl]-1-(3-methoxybuta-1,3-dien-2-yl)pyrrolidine
SMILESC=C(OC)C(=C)N1CCC(CCc2ccc(F)cc2C(C)(C)C)C1
InChIInChI=1S/C21H30FNO/c1-15(16(2)24-6)23-12-11-17(14-23)7-8-18-9-10-19(22)13-20(18)21(3,4)5/h9-10,13,17H,1-2,7-8,11-12,14H2,3-6H3
InChIKeyIZEPLORPQYMWCQ-UHFFFAOYSA-N
MW331.48 g/mol
LogP5.05
Rot. Bonds6

About 3-[2-(2-tert-butyl-4-fluorophenyl)ethyl]-1-(3-methoxybuta-1,3-dien-2-yl)pyrrolidine

3-[2-(2-tert-butyl-4-fluorophenyl)ethyl]-1-(3-methoxybuta-1,3-dien-2-yl)pyrrolidine (PubChem CID 126490336) has the molecular formula C21H30FNO and a molecular weight of 331.48 g/mol. Its IUPAC name is 3-[2-(2-tert-butyl-4-fluorophenyl)ethyl]-1-(3-methoxybuta-1,3-dien-2-yl)pyrrolidine.

Molecular Properties

Compound Name3-[2-(2-tert-butyl-4-fluorophenyl)ethyl]-1-(3-methoxybuta-1,3-dien-2-yl)pyrrolidine
PubChem CID126490336
Molecular FormulaC21H30FNO
Molecular Weight331.48 g/mol
Exact Mass331.23
IUPAC Name3-[2-(2-tert-butyl-4-fluorophenyl)ethyl]-1-(3-methoxybuta-1,3-dien-2-yl)pyrrolidine
SMILESC=C(OC)C(=C)N1CCC(CCc2ccc(F)cc2C(C)(C)C)C1
InChIInChI=1S/C21H30FNO/c1-15(16(2)24-6)23-12-11-17(14-23)7-8-18-9-10-19(22)13-20(18)21(3,4)5/h9-10,13,17H,1-2,7-8,11-12,14H2,3-6H3
InChIKeyIZEPLORPQYMWCQ-UHFFFAOYSA-N
XLogP5.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.48
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[1-[1-[4-[2-(2-tert-butyl-4-fluorophenyl)ethyl]piperidin-1-yl]ethenyl]cyclopropyl]ethenol
CID 126490523
3-[2-(2-tert-butyl-4-chlorophenyl)ethyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine
CID 126490539
3-[(2-tert-butyl-4-fluorophenoxy)methyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine
CID 126490745
2-[4-[(2-tert-butyl-4-fluorophenyl)methyl]piperidin-1-yl]-N'-methanimidoylprop-2-enimidamide
CID 126490430
1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-hydroxy-2-methoxyethanone
CID 126490335
methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42381858
methyl 4-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutanoate
CID 59577152
1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56880670
2-[1-[2-[(tert-butylamino)methyl]-4-fluorophenyl]pyrrolidin-3-yl]ethanol
CID 114798666
3-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-3-oxopropanoic acid
CID 59577276
3-[(2-tert-butyl-4-fluorophenoxy)methyl]-1-[(2-methylpropan-2-yl)oxy]pyrrolidine
CID 126490330
[4-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 138045968

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-tert-butyl-4-fluorophenyl)ethyl]-1-(3-methoxybuta-1,3-dien-2-yl)pyrrolidine?
The IUPAC name of 3-[2-(2-tert-butyl-4-fluorophenyl)ethyl]-1-(3-methoxybuta-1,3-dien-2-yl)pyrrolidine (CID 126490336) is 3-[2-(2-tert-butyl-4-fluorophenyl)ethyl]-1-(3-methoxybuta-1,3-dien-2-yl)pyrrolidine.
What is the SMILES notation for 3-[2-(2-tert-butyl-4-fluorophenyl)ethyl]-1-(3-methoxybuta-1,3-dien-2-yl)pyrrolidine?
The canonical SMILES for 3-[2-(2-tert-butyl-4-fluorophenyl)ethyl]-1-(3-methoxybuta-1,3-dien-2-yl)pyrrolidine is C=C(OC)C(=C)N1CCC(CCc2ccc(F)cc2C(C)(C)C)C1.
What is the InChIKey of 3-[2-(2-tert-butyl-4-fluorophenyl)ethyl]-1-(3-methoxybuta-1,3-dien-2-yl)pyrrolidine?
The InChIKey is IZEPLORPQYMWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FNO/c1-15(16(2)24-6)23-12-11-17(14-23)7-8-18-9-10-19(22)13-20(18)21(3,4)5/h9-10,13,17H,1-2,7-8,11-12,14H2,3-6H3.
What are the key properties of 3-[2-(2-tert-butyl-4-fluorophenyl)ethyl]-1-(3-methoxybuta-1,3-dien-2-yl)pyrrolidine?
3-[2-(2-tert-butyl-4-fluorophenyl)ethyl]-1-(3-methoxybuta-1,3-dien-2-yl)pyrrolidine has a molecular weight of 331.48 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-tert-butyl-4-fluorophenyl)ethyl]-1-(3-methoxybuta-1,3-dien-2-yl)pyrrolidine is sourced from PubChem (CID 126490336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).