tert-butyl 2-[4-ethenyl-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine-1-carboxylate

C18H26FNO3 — CID 145138492

IUPACtert-butyl 2-[4-ethenyl-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine-1-carboxylate
SMILESC=CC1=C(C(=C)F)C(C2CCCN2C(=O)OC(C)(C)C)OCC1
InChIInChI=1S/C18H26FNO3/c1-6-13-9-11-22-16(15(13)12(2)19)14-8-7-10-20(14)17(21)23-18(3,4)5/h6,14,16H,1-2,7-11H2,3-5H3
InChIKeyKJGZXPMJMLWRIZ-UHFFFAOYSA-N
MW323.41 g/mol
LogP4.14
Rot. Bonds3

About tert-butyl 2-[4-ethenyl-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[4-ethenyl-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine-1-carboxylate (PubChem CID 145138492) has the molecular formula C18H26FNO3 and a molecular weight of 323.41 g/mol. Its IUPAC name is tert-butyl 2-[4-ethenyl-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-ethenyl-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine-1-carboxylate
PubChem CID145138492
Molecular FormulaC18H26FNO3
Molecular Weight323.41 g/mol
Exact Mass323.19
IUPAC Nametert-butyl 2-[4-ethenyl-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine-1-carboxylate
SMILESC=CC1=C(C(=C)F)C(C2CCCN2C(=O)OC(C)(C)C)OCC1
InChIInChI=1S/C18H26FNO3/c1-6-13-9-11-22-16(15(13)12(2)19)14-8-7-10-20(14)17(21)23-18(3,4)5/h6,14,16H,1-2,7-11H2,3-5H3
InChIKeyKJGZXPMJMLWRIZ-UHFFFAOYSA-N
XLogP4.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-ethenyl-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-ethenyl-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine-1-carboxylate (CID 145138492) is tert-butyl 2-[4-ethenyl-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-ethenyl-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-ethenyl-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine-1-carboxylate is C=CC1=C(C(=C)F)C(C2CCCN2C(=O)OC(C)(C)C)OCC1.
What is the InChIKey of tert-butyl 2-[4-ethenyl-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine-1-carboxylate?
The InChIKey is KJGZXPMJMLWRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO3/c1-6-13-9-11-22-16(15(13)12(2)19)14-8-7-10-20(14)17(21)23-18(3,4)5/h6,14,16H,1-2,7-11H2,3-5H3.
What are the key properties of tert-butyl 2-[4-ethenyl-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[4-ethenyl-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine-1-carboxylate has a molecular weight of 323.41 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-ethenyl-5-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 145138492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).