tert-butyl [(E)-3-(4-fluorophenyl)prop-2-enyl] carbonate

C14H17FO3 — CID 46944296

IUPACtert-butyl [(E)-3-(4-fluorophenyl)prop-2-enyl] carbonate
SMILESCC(C)(C)OC(=O)OC/C=C/c1ccc(F)cc1
InChIInChI=1S/C14H17FO3/c1-14(2,3)18-13(16)17-10-4-5-11-6-8-12(15)9-7-11/h4-9H,10H2,1-3H3/b5-4+
InChIKeyXGTUXMWRVGIFAO-SNAWJCMRSA-N
MW252.28 g/mol
LogP3.79
Rot. Bonds3

About tert-butyl [(E)-3-(4-fluorophenyl)prop-2-enyl] carbonate

tert-butyl [(E)-3-(4-fluorophenyl)prop-2-enyl] carbonate (PubChem CID 46944296) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is tert-butyl [(E)-3-(4-fluorophenyl)prop-2-enyl] carbonate.

Molecular Properties

Compound Nametert-butyl [(E)-3-(4-fluorophenyl)prop-2-enyl] carbonate
PubChem CID46944296
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Nametert-butyl [(E)-3-(4-fluorophenyl)prop-2-enyl] carbonate
SMILESCC(C)(C)OC(=O)OC/C=C/c1ccc(F)cc1
InChIInChI=1S/C14H17FO3/c1-14(2,3)18-13(16)17-10-4-5-11-6-8-12(15)9-7-11/h4-9H,10H2,1-3H3/b5-4+
InChIKeyXGTUXMWRVGIFAO-SNAWJCMRSA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(E)-3-(4-fluorophenyl)prop-2-enyl] carbonate?
The IUPAC name of tert-butyl [(E)-3-(4-fluorophenyl)prop-2-enyl] carbonate (CID 46944296) is tert-butyl [(E)-3-(4-fluorophenyl)prop-2-enyl] carbonate.
What is the SMILES notation for tert-butyl [(E)-3-(4-fluorophenyl)prop-2-enyl] carbonate?
The canonical SMILES for tert-butyl [(E)-3-(4-fluorophenyl)prop-2-enyl] carbonate is CC(C)(C)OC(=O)OC/C=C/c1ccc(F)cc1.
What is the InChIKey of tert-butyl [(E)-3-(4-fluorophenyl)prop-2-enyl] carbonate?
The InChIKey is XGTUXMWRVGIFAO-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H17FO3/c1-14(2,3)18-13(16)17-10-4-5-11-6-8-12(15)9-7-11/h4-9H,10H2,1-3H3/b5-4+.
What are the key properties of tert-butyl [(E)-3-(4-fluorophenyl)prop-2-enyl] carbonate?
tert-butyl [(E)-3-(4-fluorophenyl)prop-2-enyl] carbonate has a molecular weight of 252.28 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(E)-3-(4-fluorophenyl)prop-2-enyl] carbonate is sourced from PubChem (CID 46944296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).