4-O-[2-(3,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate

C12H17F2NO4 — CID 149193652

IUPAC4-O-[2-(3,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCN1CCC(F)C(F)C1
InChIInChI=1S/C12H17F2NO4/c1-18-11(16)2-3-12(17)19-7-6-15-5-4-9(13)10(14)8-15/h2-3,9-10H,4-8H2,1H3/b3-2+
InChIKeyXDIBOSJHQBSDCX-NSCUHMNNSA-N
MW277.27 g/mol
LogP0.64
Rot. Bonds5

About 4-O-[2-(3,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-(3,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 149193652) has the molecular formula C12H17F2NO4 and a molecular weight of 277.27 g/mol. Its IUPAC name is 4-O-[2-(3,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(3,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID149193652
Molecular FormulaC12H17F2NO4
Molecular Weight277.27 g/mol
Exact Mass277.11
IUPAC Name4-O-[2-(3,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCN1CCC(F)C(F)C1
InChIInChI=1S/C12H17F2NO4/c1-18-11(16)2-3-12(17)19-7-6-15-5-4-9(13)10(14)8-15/h2-3,9-10H,4-8H2,1H3/b3-2+
InChIKeyXDIBOSJHQBSDCX-NSCUHMNNSA-N
XLogP0.64
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 ≤ 50.64
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-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 89999396
2-(4,4-difluoropiperidin-1-yl)ethyl (E)-4-oxopent-2-enoate
CID 117849466
4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate
CID 123921110
2-(4,4-Difluoropiperidin-1-yl)ethyl 4-imino-4-methoxybut-2-enoate
CID 123954884
4-O-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 134570192
(E)-4-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-3-methyl-4-oxobut-2-enoic acid;hydrochloride
CID 140301552
4-O-[1-[2-[(E)-4-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4-oxobut-2-enoyl]oxyethyl-methylamino]propan-2-yl] 1-O-methyl (E)-but-2-enedioate
CID 145086170
2-(4,4-difluoropiperidin-1-yl)ethyl (2E)-4-methoxypenta-2,4-dienoate
CID 147253282
4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate;hydrochloride
CID 173531608
1-O-ethyl 4-O-methyl (Z)-2-(4,4-difluoropiperidin-1-yl)but-2-enedioate;hydrochloride
CID 175014565
(E)-4-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-3-methyl-4-oxobut-2-enoic acid
CID 140301553

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(3,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(3,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate (CID 149193652) is 4-O-[2-(3,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(3,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(3,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCN1CCC(F)C(F)C1.
What is the InChIKey of 4-O-[2-(3,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is XDIBOSJHQBSDCX-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H17F2NO4/c1-18-11(16)2-3-12(17)19-7-6-15-5-4-9(13)10(14)8-15/h2-3,9-10H,4-8H2,1H3/b3-2+.
What are the key properties of 4-O-[2-(3,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-(3,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 277.27 g/mol, XLogP of 0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(3,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 149193652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).