1-[4-[3-[(E)-but-2-en-2-yl]-2-ethyl-2-methylcyclopentyl]butyl]-3-fluoropyrrolidine

C20H36FN — CID 170043447

IUPAC1-[4-[3-[(E)-but-2-en-2-yl]-2-ethyl-2-methylcyclopentyl]butyl]-3-fluoropyrrolidine
SMILESC/C=C(\C)C1CCC(CCCCN2CCC(F)C2)C1(C)CC
InChIInChI=1S/C20H36FN/c1-5-16(3)19-11-10-17(20(19,4)6-2)9-7-8-13-22-14-12-18(21)15-22/h5,17-19H,6-15H2,1-4H3/b16-5+
InChIKeyYFXPVFLLBGTLNI-FZSIALSZSA-N
MW309.51 g/mol
LogP5.61
Rot. Bonds7

About 1-[4-[3-[(E)-but-2-en-2-yl]-2-ethyl-2-methylcyclopentyl]butyl]-3-fluoropyrrolidine

1-[4-[3-[(E)-but-2-en-2-yl]-2-ethyl-2-methylcyclopentyl]butyl]-3-fluoropyrrolidine (PubChem CID 170043447) has the molecular formula C20H36FN and a molecular weight of 309.51 g/mol. Its IUPAC name is 1-[4-[3-[(E)-but-2-en-2-yl]-2-ethyl-2-methylcyclopentyl]butyl]-3-fluoropyrrolidine.

Molecular Properties

Compound Name1-[4-[3-[(E)-but-2-en-2-yl]-2-ethyl-2-methylcyclopentyl]butyl]-3-fluoropyrrolidine
PubChem CID170043447
Molecular FormulaC20H36FN
Molecular Weight309.51 g/mol
Exact Mass309.28
IUPAC Name1-[4-[3-[(E)-but-2-en-2-yl]-2-ethyl-2-methylcyclopentyl]butyl]-3-fluoropyrrolidine
SMILESC/C=C(\C)C1CCC(CCCCN2CCC(F)C2)C1(C)CC
InChIInChI=1S/C20H36FN/c1-5-16(3)19-11-10-17(20(19,4)6-2)9-7-8-13-22-14-12-18(21)15-22/h5,17-19H,6-15H2,1-4H3/b16-5+
InChIKeyYFXPVFLLBGTLNI-FZSIALSZSA-N
XLogP5.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.51
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(E)-but-2-en-2-yl]-2-ethyl-2-methylcyclopentyl]butyl]-3-fluoropyrrolidine?
The IUPAC name of 1-[4-[3-[(E)-but-2-en-2-yl]-2-ethyl-2-methylcyclopentyl]butyl]-3-fluoropyrrolidine (CID 170043447) is 1-[4-[3-[(E)-but-2-en-2-yl]-2-ethyl-2-methylcyclopentyl]butyl]-3-fluoropyrrolidine.
What is the SMILES notation for 1-[4-[3-[(E)-but-2-en-2-yl]-2-ethyl-2-methylcyclopentyl]butyl]-3-fluoropyrrolidine?
The canonical SMILES for 1-[4-[3-[(E)-but-2-en-2-yl]-2-ethyl-2-methylcyclopentyl]butyl]-3-fluoropyrrolidine is C/C=C(\C)C1CCC(CCCCN2CCC(F)C2)C1(C)CC.
What is the InChIKey of 1-[4-[3-[(E)-but-2-en-2-yl]-2-ethyl-2-methylcyclopentyl]butyl]-3-fluoropyrrolidine?
The InChIKey is YFXPVFLLBGTLNI-FZSIALSZSA-N. The full InChI is InChI=1S/C20H36FN/c1-5-16(3)19-11-10-17(20(19,4)6-2)9-7-8-13-22-14-12-18(21)15-22/h5,17-19H,6-15H2,1-4H3/b16-5+.
What are the key properties of 1-[4-[3-[(E)-but-2-en-2-yl]-2-ethyl-2-methylcyclopentyl]butyl]-3-fluoropyrrolidine?
1-[4-[3-[(E)-but-2-en-2-yl]-2-ethyl-2-methylcyclopentyl]butyl]-3-fluoropyrrolidine has a molecular weight of 309.51 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(E)-but-2-en-2-yl]-2-ethyl-2-methylcyclopentyl]butyl]-3-fluoropyrrolidine is sourced from PubChem (CID 170043447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).