(E)-2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylbut-2-enedioic acid

C12H17F2NO4 — CID 141430800

IUPAC(E)-2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylbut-2-enedioic acid
SMILESC/C(C(=O)O)=C(/CCN1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C12H17F2NO4/c1-8(10(16)17)9(11(18)19)2-5-15-6-3-12(13,14)4-7-15/h2-7H2,1H3,(H,16,17)(H,18,19)/b9-8+
InChIKeyGUWDOQKSXASXHZ-CMDGGOBGSA-N
MW277.27 g/mol
LogP1.59
Rot. Bonds5

About (E)-2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylbut-2-enedioic acid

(E)-2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylbut-2-enedioic acid (PubChem CID 141430800) has the molecular formula C12H17F2NO4 and a molecular weight of 277.27 g/mol. Its IUPAC name is (E)-2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylbut-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylbut-2-enedioic acid
PubChem CID141430800
Molecular FormulaC12H17F2NO4
Molecular Weight277.27 g/mol
Exact Mass277.11
IUPAC Name(E)-2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylbut-2-enedioic acid
SMILESC/C(C(=O)O)=C(/CCN1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C12H17F2NO4/c1-8(10(16)17)9(11(18)19)2-5-15-6-3-12(13,14)4-7-15/h2-7H2,1H3,(H,16,17)(H,18,19)/b9-8+
InChIKeyGUWDOQKSXASXHZ-CMDGGOBGSA-N
XLogP1.59
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4,4-difluoroazepan-1-yl)propanoic acid
CID 115025049
[4-(4,4-difluoropiperidin-1-yl)-2-methylbutan-2-yl]carbamic acid
CID 91414119
4,4-difluoro-1-heptylpiperidine
CID 138507375
1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylurea
CID 77059127
N-[1-(4,4-difluoropiperidin-1-yl)-4-oxopentan-3-yl]-N-methylacetamide
CID 166795935
2-(2-morpholin-4-ylethyl)-3-propan-2-ylbut-2-enedioic acid
CID 154077862
4,4-difluoro-1-(3-methylbutyl)piperidine
CID 20811830
1-(3,3-difluoropyrrolidin-1-yl)propan-2-one
CID 58245657
2-(4,4-difluoropiperidin-1-yl)ethanamine
CID 2758354
4-(8-azaspiro[4.5]decan-8-yl)butan-2-one
CID 63158919
4-[2-(4,4-difluoropiperidin-1-yl)ethyl]morpholine
CID 117007742
(Z)-2-butyl-3-methylbut-2-enedioic acid
CID 19039252

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylbut-2-enedioic acid?
The IUPAC name of (E)-2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylbut-2-enedioic acid (CID 141430800) is (E)-2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylbut-2-enedioic acid.
What is the SMILES notation for (E)-2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylbut-2-enedioic acid?
The canonical SMILES for (E)-2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylbut-2-enedioic acid is C/C(C(=O)O)=C(/CCN1CCC(F)(F)CC1)C(=O)O.
What is the InChIKey of (E)-2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylbut-2-enedioic acid?
The InChIKey is GUWDOQKSXASXHZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H17F2NO4/c1-8(10(16)17)9(11(18)19)2-5-15-6-3-12(13,14)4-7-15/h2-7H2,1H3,(H,16,17)(H,18,19)/b9-8+.
What are the key properties of (E)-2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylbut-2-enedioic acid?
(E)-2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylbut-2-enedioic acid has a molecular weight of 277.27 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-methylbut-2-enedioic acid is sourced from PubChem (CID 141430800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).