4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate

C12H17F2NO4 — CID 123921110

IUPAC4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCN1CCC(F)(F)CC1
InChIInChI=1S/C12H17F2NO4/c1-18-10(16)2-3-11(17)19-9-8-15-6-4-12(13,14)5-7-15/h2-3H,4-9H2,1H3
InChIKeyAALZLHQYMQOMDE-UHFFFAOYSA-N
MW277.27 g/mol
LogP0.99
Rot. Bonds5

About 4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate

4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate (PubChem CID 123921110) has the molecular formula C12H17F2NO4 and a molecular weight of 277.27 g/mol. Its IUPAC name is 4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate
PubChem CID123921110
Molecular FormulaC12H17F2NO4
Molecular Weight277.27 g/mol
Exact Mass277.11
IUPAC Name4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCN1CCC(F)(F)CC1
InChIInChI=1S/C12H17F2NO4/c1-18-10(16)2-3-11(17)19-9-8-15-6-4-12(13,14)5-7-15/h2-3H,4-9H2,1H3
InChIKeyAALZLHQYMQOMDE-UHFFFAOYSA-N
XLogP0.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 85471584
4-O-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 134570192
4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 90453515
(E)-4-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-oxobut-2-enoic acid;hydrochloride
CID 142800262
4-O-[2-(3,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 149193652
4-O-[2-(diethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(dimethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-pyrrolidin-1-ylethyl) (E)-but-2-enedioate
CID 161451538
4-O-[2-(2,2-dimethylmorpholin-4-yl)ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 90411129
bis(2-morpholin-4-ylethyl) but-2-enedioate
CID 69032977
4-O-(2-anilinoethyl) 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-thiomorpholin-4-ylethyl) (E)-but-2-enedioate
CID 145160262
2-piperidin-1-ylethyl (Z)-3-methoxyprop-2-enoate
CID 149063981
4-O-[2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate
CID 123594724
1-O-methyl 4-O-[2-(3-oxothiomorpholin-4-yl)ethyl] (E)-but-2-enedioate
CID 90453530

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate?
The IUPAC name of 4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate (CID 123921110) is 4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate.
What is the SMILES notation for 4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate?
The canonical SMILES for 4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate is COC(=O)C=CC(=O)OCCN1CCC(F)(F)CC1.
What is the InChIKey of 4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate?
The InChIKey is AALZLHQYMQOMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO4/c1-18-10(16)2-3-11(17)19-9-8-15-6-4-12(13,14)5-7-15/h2-3H,4-9H2,1H3.
What are the key properties of 4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate?
4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate has a molecular weight of 277.27 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate is sourced from PubChem (CID 123921110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).