cis-ethyl (1R,2R)-1-prop-2-enyl-2-(2,2,2-trifluoroacetyl)oxycyclopentane-1-carboxylate

C13H17F3O4 — CID 101067223

IUPACcis-ethyl (1R,2R)-1-prop-2-enyl-2-(2,2,2-trifluoroacetyl)oxycyclopentane-1-carboxylate
SMILESC=CC[C@]1(C(=O)OCC)CCC[C@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C13H17F3O4/c1-3-7-12(10(17)19-4-2)8-5-6-9(12)20-11(18)13(14,15)16/h3,9H,1,4-8H2,2H3/t9-,12+/m1/s1
InChIKeyHOYWPPWIQFHQRI-SKDRFNHKSA-N
MW294.27 g/mol
LogP2.77
Rot. Bonds5

About cis-ethyl (1R,2R)-1-prop-2-enyl-2-(2,2,2-trifluoroacetyl)oxycyclopentane-1-carboxylate

cis-ethyl (1R,2R)-1-prop-2-enyl-2-(2,2,2-trifluoroacetyl)oxycyclopentane-1-carboxylate (PubChem CID 101067223) has the molecular formula C13H17F3O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is cis-ethyl (1R,2R)-1-prop-2-enyl-2-(2,2,2-trifluoroacetyl)oxycyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2R)-1-prop-2-enyl-2-(2,2,2-trifluoroacetyl)oxycyclopentane-1-carboxylate
PubChem CID101067223
Molecular FormulaC13H17F3O4
Molecular Weight294.27 g/mol
Exact Mass294.11
IUPAC Namecis-ethyl (1R,2R)-1-prop-2-enyl-2-(2,2,2-trifluoroacetyl)oxycyclopentane-1-carboxylate
SMILESC=CC[C@]1(C(=O)OCC)CCC[C@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C13H17F3O4/c1-3-7-12(10(17)19-4-2)8-5-6-9(12)20-11(18)13(14,15)16/h3,9H,1,4-8H2,2H3/t9-,12+/m1/s1
InChIKeyHOYWPPWIQFHQRI-SKDRFNHKSA-N
XLogP2.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2R)-1-prop-2-enyl-2-(2,2,2-trifluoroacetyl)oxycyclopentane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2R)-1-prop-2-enyl-2-(2,2,2-trifluoroacetyl)oxycyclopentane-1-carboxylate (CID 101067223) is cis-ethyl (1R,2R)-1-prop-2-enyl-2-(2,2,2-trifluoroacetyl)oxycyclopentane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2R)-1-prop-2-enyl-2-(2,2,2-trifluoroacetyl)oxycyclopentane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2R)-1-prop-2-enyl-2-(2,2,2-trifluoroacetyl)oxycyclopentane-1-carboxylate is C=CC[C@]1(C(=O)OCC)CCC[C@H]1OC(=O)C(F)(F)F.
What is the InChIKey of cis-ethyl (1R,2R)-1-prop-2-enyl-2-(2,2,2-trifluoroacetyl)oxycyclopentane-1-carboxylate?
The InChIKey is HOYWPPWIQFHQRI-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H17F3O4/c1-3-7-12(10(17)19-4-2)8-5-6-9(12)20-11(18)13(14,15)16/h3,9H,1,4-8H2,2H3/t9-,12+/m1/s1.
What are the key properties of cis-ethyl (1R,2R)-1-prop-2-enyl-2-(2,2,2-trifluoroacetyl)oxycyclopentane-1-carboxylate?
cis-ethyl (1R,2R)-1-prop-2-enyl-2-(2,2,2-trifluoroacetyl)oxycyclopentane-1-carboxylate has a molecular weight of 294.27 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2R)-1-prop-2-enyl-2-(2,2,2-trifluoroacetyl)oxycyclopentane-1-carboxylate is sourced from PubChem (CID 101067223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).