ethyl (E)-3-(5,5-difluoro-1-methylpiperidin-2-yl)prop-2-enoate

C11H17F2NO2 — CID 122416810

IUPACethyl (E)-3-(5,5-difluoro-1-methylpiperidin-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1CCC(F)(F)CN1C
InChIInChI=1S/C11H17F2NO2/c1-3-16-10(15)5-4-9-6-7-11(12,13)8-14(9)2/h4-5,9H,3,6-8H2,1-2H3/b5-4+
InChIKeyRIHXJGOKBVKRQD-SNAWJCMRSA-N
MW233.26 g/mol
LogP1.84
Rot. Bonds3

About ethyl (E)-3-(5,5-difluoro-1-methylpiperidin-2-yl)prop-2-enoate

ethyl (E)-3-(5,5-difluoro-1-methylpiperidin-2-yl)prop-2-enoate (PubChem CID 122416810) has the molecular formula C11H17F2NO2 and a molecular weight of 233.26 g/mol. Its IUPAC name is ethyl (E)-3-(5,5-difluoro-1-methylpiperidin-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(5,5-difluoro-1-methylpiperidin-2-yl)prop-2-enoate
PubChem CID122416810
Molecular FormulaC11H17F2NO2
Molecular Weight233.26 g/mol
Exact Mass233.12
IUPAC Nameethyl (E)-3-(5,5-difluoro-1-methylpiperidin-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1CCC(F)(F)CN1C
InChIInChI=1S/C11H17F2NO2/c1-3-16-10(15)5-4-9-6-7-11(12,13)8-14(9)2/h4-5,9H,3,6-8H2,1-2H3/b5-4+
InChIKeyRIHXJGOKBVKRQD-SNAWJCMRSA-N
XLogP1.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(5,5-difluoro-1-methylpiperidin-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(5,5-difluoro-1-methylpiperidin-2-yl)prop-2-enoate (CID 122416810) is ethyl (E)-3-(5,5-difluoro-1-methylpiperidin-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(5,5-difluoro-1-methylpiperidin-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(5,5-difluoro-1-methylpiperidin-2-yl)prop-2-enoate is CCOC(=O)/C=C/C1CCC(F)(F)CN1C.
What is the InChIKey of ethyl (E)-3-(5,5-difluoro-1-methylpiperidin-2-yl)prop-2-enoate?
The InChIKey is RIHXJGOKBVKRQD-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H17F2NO2/c1-3-16-10(15)5-4-9-6-7-11(12,13)8-14(9)2/h4-5,9H,3,6-8H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-3-(5,5-difluoro-1-methylpiperidin-2-yl)prop-2-enoate?
ethyl (E)-3-(5,5-difluoro-1-methylpiperidin-2-yl)prop-2-enoate has a molecular weight of 233.26 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(5,5-difluoro-1-methylpiperidin-2-yl)prop-2-enoate is sourced from PubChem (CID 122416810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).