ethyl (E)-3-(3-fluoro-1-formylpiperidin-3-yl)prop-2-enoate

C11H16FNO3 — CID 126739349

IUPACethyl (E)-3-(3-fluoro-1-formylpiperidin-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1(F)CCCN(C=O)C1
InChIInChI=1S/C11H16FNO3/c1-2-16-10(15)4-6-11(12)5-3-7-13(8-11)9-14/h4,6,9H,2-3,5,7-8H2,1H3/b6-4+
InChIKeyVORNTRXXBZIGBK-GQCTYLIASA-N
MW229.25 g/mol
LogP1.07
Rot. Bonds4

About ethyl (E)-3-(3-fluoro-1-formylpiperidin-3-yl)prop-2-enoate

ethyl (E)-3-(3-fluoro-1-formylpiperidin-3-yl)prop-2-enoate (PubChem CID 126739349) has the molecular formula C11H16FNO3 and a molecular weight of 229.25 g/mol. Its IUPAC name is ethyl (E)-3-(3-fluoro-1-formylpiperidin-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3-fluoro-1-formylpiperidin-3-yl)prop-2-enoate
PubChem CID126739349
Molecular FormulaC11H16FNO3
Molecular Weight229.25 g/mol
Exact Mass229.11
IUPAC Nameethyl (E)-3-(3-fluoro-1-formylpiperidin-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1(F)CCCN(C=O)C1
InChIInChI=1S/C11H16FNO3/c1-2-16-10(15)4-6-11(12)5-3-7-13(8-11)9-14/h4,6,9H,2-3,5,7-8H2,1H3/b6-4+
InChIKeyVORNTRXXBZIGBK-GQCTYLIASA-N
XLogP1.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3-fluoro-1-formylpiperidin-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(3-fluoro-1-formylpiperidin-3-yl)prop-2-enoate (CID 126739349) is ethyl (E)-3-(3-fluoro-1-formylpiperidin-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3-fluoro-1-formylpiperidin-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3-fluoro-1-formylpiperidin-3-yl)prop-2-enoate is CCOC(=O)/C=C/C1(F)CCCN(C=O)C1.
What is the InChIKey of ethyl (E)-3-(3-fluoro-1-formylpiperidin-3-yl)prop-2-enoate?
The InChIKey is VORNTRXXBZIGBK-GQCTYLIASA-N. The full InChI is InChI=1S/C11H16FNO3/c1-2-16-10(15)4-6-11(12)5-3-7-13(8-11)9-14/h4,6,9H,2-3,5,7-8H2,1H3/b6-4+.
What are the key properties of ethyl (E)-3-(3-fluoro-1-formylpiperidin-3-yl)prop-2-enoate?
ethyl (E)-3-(3-fluoro-1-formylpiperidin-3-yl)prop-2-enoate has a molecular weight of 229.25 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3-fluoro-1-formylpiperidin-3-yl)prop-2-enoate is sourced from PubChem (CID 126739349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).