ethyl 6-fluoro-3-oxo-6-prop-1-en-2-yl-1,2,5,7-tetrahydropyrrolizine-8-carboxylate

C13H18FNO3 — CID 123657227

IUPACethyl 6-fluoro-3-oxo-6-prop-1-en-2-yl-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
SMILESC=C(C)C1(F)CN2C(=O)CCC2(C(=O)OCC)C1
InChIInChI=1S/C13H18FNO3/c1-4-18-11(17)13-6-5-10(16)15(13)8-12(14,7-13)9(2)3/h2,4-8H2,1,3H3
InChIKeyBAYHNBBLRSWDDC-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.60
Rot. Bonds3

About ethyl 6-fluoro-3-oxo-6-prop-1-en-2-yl-1,2,5,7-tetrahydropyrrolizine-8-carboxylate

ethyl 6-fluoro-3-oxo-6-prop-1-en-2-yl-1,2,5,7-tetrahydropyrrolizine-8-carboxylate (PubChem CID 123657227) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is ethyl 6-fluoro-3-oxo-6-prop-1-en-2-yl-1,2,5,7-tetrahydropyrrolizine-8-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-3-oxo-6-prop-1-en-2-yl-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
PubChem CID123657227
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Nameethyl 6-fluoro-3-oxo-6-prop-1-en-2-yl-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
SMILESC=C(C)C1(F)CN2C(=O)CCC2(C(=O)OCC)C1
InChIInChI=1S/C13H18FNO3/c1-4-18-11(17)13-6-5-10(16)15(13)8-12(14,7-13)9(2)3/h2,4-8H2,1,3H3
InChIKeyBAYHNBBLRSWDDC-UHFFFAOYSA-N
XLogP1.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 6-fluoro-3-oxo-6-prop-1-en-2-yl-1,2,5,7-tetrahydropyrrolizine-8-carboxylate?
The IUPAC name of ethyl 6-fluoro-3-oxo-6-prop-1-en-2-yl-1,2,5,7-tetrahydropyrrolizine-8-carboxylate (CID 123657227) is ethyl 6-fluoro-3-oxo-6-prop-1-en-2-yl-1,2,5,7-tetrahydropyrrolizine-8-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-3-oxo-6-prop-1-en-2-yl-1,2,5,7-tetrahydropyrrolizine-8-carboxylate?
The canonical SMILES for ethyl 6-fluoro-3-oxo-6-prop-1-en-2-yl-1,2,5,7-tetrahydropyrrolizine-8-carboxylate is C=C(C)C1(F)CN2C(=O)CCC2(C(=O)OCC)C1.
What is the InChIKey of ethyl 6-fluoro-3-oxo-6-prop-1-en-2-yl-1,2,5,7-tetrahydropyrrolizine-8-carboxylate?
The InChIKey is BAYHNBBLRSWDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-4-18-11(17)13-6-5-10(16)15(13)8-12(14,7-13)9(2)3/h2,4-8H2,1,3H3.
What are the key properties of ethyl 6-fluoro-3-oxo-6-prop-1-en-2-yl-1,2,5,7-tetrahydropyrrolizine-8-carboxylate?
ethyl 6-fluoro-3-oxo-6-prop-1-en-2-yl-1,2,5,7-tetrahydropyrrolizine-8-carboxylate has a molecular weight of 255.29 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-3-oxo-6-prop-1-en-2-yl-1,2,5,7-tetrahydropyrrolizine-8-carboxylate is sourced from PubChem (CID 123657227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).