tert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-1-carboxylate

C18H24FNO2 — CID 19367165

IUPACtert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C/C=C/c1ccc(F)cc1
InChIInChI=1S/C18H24FNO2/c1-18(2,3)22-17(21)20-13-5-8-16(20)7-4-6-14-9-11-15(19)12-10-14/h4,6,9-12,16H,5,7-8,13H2,1-3H3/b6-4+
InChIKeyWJARHZWXWQBZFM-GQCTYLIASA-N
MW305.39 g/mol
LogP4.63
Rot. Bonds3

About tert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-1-carboxylate (PubChem CID 19367165) has the molecular formula C18H24FNO2 and a molecular weight of 305.39 g/mol. Its IUPAC name is tert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-1-carboxylate
PubChem CID19367165
Molecular FormulaC18H24FNO2
Molecular Weight305.39 g/mol
Exact Mass305.18
IUPAC Nametert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C/C=C/c1ccc(F)cc1
InChIInChI=1S/C18H24FNO2/c1-18(2,3)22-17(21)20-13-5-8-16(20)7-4-6-14-9-11-15(19)12-10-14/h4,6,9-12,16H,5,7-8,13H2,1-3H3/b6-4+
InChIKeyWJARHZWXWQBZFM-GQCTYLIASA-N
XLogP4.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-1-carboxylate (CID 19367165) is tert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C/C=C/c1ccc(F)cc1.
What is the InChIKey of tert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-1-carboxylate?
The InChIKey is WJARHZWXWQBZFM-GQCTYLIASA-N. The full InChI is InChI=1S/C18H24FNO2/c1-18(2,3)22-17(21)20-13-5-8-16(20)7-4-6-14-9-11-15(19)12-10-14/h4,6,9-12,16H,5,7-8,13H2,1-3H3/b6-4+.
What are the key properties of tert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-1-carboxylate has a molecular weight of 305.39 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 19367165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).