3-[(2-tert-butyl-4-fluorophenoxy)methyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine

C23H34FNO — CID 126490745

IUPAC3-[(2-tert-butyl-4-fluorophenoxy)methyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine
SMILESC=C(CCC)CC(=C)N1CCC(COc2ccc(F)cc2C(C)(C)C)C1
InChIInChI=1S/C23H34FNO/c1-7-8-17(2)13-18(3)25-12-11-19(15-25)16-26-22-10-9-20(24)14-21(22)23(4,5)6/h9-10,14,19H,2-3,7-8,11-13,15-16H2,1,4-6H3
InChIKeyNCTZQRFSMFBXQG-UHFFFAOYSA-N
MW359.53 g/mol
LogP6.08
Rot. Bonds8

About 3-[(2-tert-butyl-4-fluorophenoxy)methyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine

3-[(2-tert-butyl-4-fluorophenoxy)methyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine (PubChem CID 126490745) has the molecular formula C23H34FNO and a molecular weight of 359.53 g/mol. Its IUPAC name is 3-[(2-tert-butyl-4-fluorophenoxy)methyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine.

Molecular Properties

Compound Name3-[(2-tert-butyl-4-fluorophenoxy)methyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine
PubChem CID126490745
Molecular FormulaC23H34FNO
Molecular Weight359.53 g/mol
Exact Mass359.26
IUPAC Name3-[(2-tert-butyl-4-fluorophenoxy)methyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine
SMILESC=C(CCC)CC(=C)N1CCC(COc2ccc(F)cc2C(C)(C)C)C1
InChIInChI=1S/C23H34FNO/c1-7-8-17(2)13-18(3)25-12-11-19(15-25)16-26-22-10-9-20(24)14-21(22)23(4,5)6/h9-10,14,19H,2-3,7-8,11-13,15-16H2,1,4-6H3
InChIKeyNCTZQRFSMFBXQG-UHFFFAOYSA-N
XLogP6.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.53
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-hydroxy-2-methoxyethanone
CID 126490335
methyl 4-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutanoate
CID 59577152
3-[(2-tert-butyl-4-fluorophenoxy)methyl]-1-[(2-methylpropan-2-yl)oxy]pyrrolidine
CID 126490330
3-[2-(2-tert-butyl-4-fluorophenyl)ethyl]-1-(3-methoxybuta-1,3-dien-2-yl)pyrrolidine
CID 126490336
3-[3-[(2-cyclopentyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 130297218
2-[2-(cyclobutylmethoxy)-5-fluorophenyl]propan-2-ol
CID 84700745
3-[(2-tert-butylphenoxy)methyl]-1-methylpyrrolidine
CID 143793227
3-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-3-oxopropanoic acid
CID 59577276
2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-2-oxoacetic acid
CID 59577070
2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-N-methoxy-2-oxoacetamide
CID 59577125
3-(2-chloro-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124612980
[3-[(2-cyclopentyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-(1-methylcyclopropyl)methanone
CID 130372590

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-4-fluorophenoxy)methyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine?
The IUPAC name of 3-[(2-tert-butyl-4-fluorophenoxy)methyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine (CID 126490745) is 3-[(2-tert-butyl-4-fluorophenoxy)methyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine.
What is the SMILES notation for 3-[(2-tert-butyl-4-fluorophenoxy)methyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine?
The canonical SMILES for 3-[(2-tert-butyl-4-fluorophenoxy)methyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine is C=C(CCC)CC(=C)N1CCC(COc2ccc(F)cc2C(C)(C)C)C1.
What is the InChIKey of 3-[(2-tert-butyl-4-fluorophenoxy)methyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine?
The InChIKey is NCTZQRFSMFBXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FNO/c1-7-8-17(2)13-18(3)25-12-11-19(15-25)16-26-22-10-9-20(24)14-21(22)23(4,5)6/h9-10,14,19H,2-3,7-8,11-13,15-16H2,1,4-6H3.
What are the key properties of 3-[(2-tert-butyl-4-fluorophenoxy)methyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine?
3-[(2-tert-butyl-4-fluorophenoxy)methyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine has a molecular weight of 359.53 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-4-fluorophenoxy)methyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine is sourced from PubChem (CID 126490745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).