ethyl (2E)-2-fluoro-2-(1-prop-2-enylpiperidin-3-ylidene)acetate

C12H18FNO2 — CID 132608971

IUPACethyl (2E)-2-fluoro-2-(1-prop-2-enylpiperidin-3-ylidene)acetate
SMILESC=CCN1CCC/C(=C(\F)C(=O)OCC)C1
InChIInChI=1S/C12H18FNO2/c1-3-7-14-8-5-6-10(9-14)11(13)12(15)16-4-2/h3H,1,4-9H2,2H3/b11-10+
InChIKeyQQJAKKATIGULFT-ZHACJKMWSA-N
MW227.28 g/mol
LogP2.05
Rot. Bonds4

About ethyl (2E)-2-fluoro-2-(1-prop-2-enylpiperidin-3-ylidene)acetate

ethyl (2E)-2-fluoro-2-(1-prop-2-enylpiperidin-3-ylidene)acetate (PubChem CID 132608971) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is ethyl (2E)-2-fluoro-2-(1-prop-2-enylpiperidin-3-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-fluoro-2-(1-prop-2-enylpiperidin-3-ylidene)acetate
PubChem CID132608971
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Nameethyl (2E)-2-fluoro-2-(1-prop-2-enylpiperidin-3-ylidene)acetate
SMILESC=CCN1CCC/C(=C(\F)C(=O)OCC)C1
InChIInChI=1S/C12H18FNO2/c1-3-7-14-8-5-6-10(9-14)11(13)12(15)16-4-2/h3H,1,4-9H2,2H3/b11-10+
InChIKeyQQJAKKATIGULFT-ZHACJKMWSA-N
XLogP2.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
CID 57845350
Tert-butyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
CID 58804132
4-(2-Ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid
CID 68524263
(4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid
CID 69052401
(4Z)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylic acid
CID 69052404
CID 70879987
CID 70879987
Ethyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
CID 70973501
Methyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
CID 78024834
Butyl 4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
CID 86587807
ethyl (E)-3-(5,5-difluoro-1-methylpiperidin-2-yl)prop-2-enoate
CID 122416810
tert-butyl (3S,4E)-4-(2-ethoxy-2-oxoethylidene)-3-fluoropiperidine-1-carboxylate
CID 124636263
ethyl (E)-3-(3-fluoro-1-formylpiperidin-3-yl)prop-2-enoate
CID 126739349

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-fluoro-2-(1-prop-2-enylpiperidin-3-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-fluoro-2-(1-prop-2-enylpiperidin-3-ylidene)acetate (CID 132608971) is ethyl (2E)-2-fluoro-2-(1-prop-2-enylpiperidin-3-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-fluoro-2-(1-prop-2-enylpiperidin-3-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-fluoro-2-(1-prop-2-enylpiperidin-3-ylidene)acetate is C=CCN1CCC/C(=C(\F)C(=O)OCC)C1.
What is the InChIKey of ethyl (2E)-2-fluoro-2-(1-prop-2-enylpiperidin-3-ylidene)acetate?
The InChIKey is QQJAKKATIGULFT-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-3-7-14-8-5-6-10(9-14)11(13)12(15)16-4-2/h3H,1,4-9H2,2H3/b11-10+.
What are the key properties of ethyl (2E)-2-fluoro-2-(1-prop-2-enylpiperidin-3-ylidene)acetate?
ethyl (2E)-2-fluoro-2-(1-prop-2-enylpiperidin-3-ylidene)acetate has a molecular weight of 227.28 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-fluoro-2-(1-prop-2-enylpiperidin-3-ylidene)acetate is sourced from PubChem (CID 132608971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).